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The id(s) for emsiles = N theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} ^{0} are: 59913
Use id=% instead of esmiles to print other entries.
mformula = H3N1
iupac = azane
PubChem = 222
PubChem LCSS = 222
cas = 7664-41-7
kegg = C00014 D02916
synonyms = ammonia; 7664-41-7; azane; Ammonia gas; Spirit of hartshorn; Nitro-sil; Ammonia, anhydrous; Ammoniakgas; Ammonia anhydrous; Anhydrous ammonia; Ammoniak; AM-Fol; Liquid Ammonia; Ammoniak Kconzentrierter; Amoniak [Polish]; Ammoniac [French]; Ammoniak [German]; ammoniac; Ammoniaca [Italian]; Caswell No. 041; Ammonia (conc 20% or greater); NH3; CCRIS 2278; HSDB 162; UN 2073 (>44% solution); UN1005; Aminomethyl Polystyrene Resin; azanediyl (triplet); EPA Pesticide Chemical Code 005302; UNII-5138Q19F1X; R 717; UN 1005 (anhydrous gas or >50% solution); UN 2672 (between 12% and 44% solution); EINECS 231-635-3; CHEBI:16134; MFCD00011418; 5138Q19F1X; Ammonia-14N; Ammonia solution, strong (NF); Ammonia solution, strong [NF]; amoniaco; Ammoniaca; Amoniak; Ammonia, ca. 7N solution in methanol; Ammonia (includes anhydrous ammonia and aqueous ammonia from water dissociable ammonium salts and other sources; 10% of total aqueous ammonia is reportable under this listing); Ammonia, anhydrous, liquefied or ammonia solutions, relative density <0.880 at 15 C in water, with >50% ammonia [UN1005] [Nonflammable gas]; Ammonia, anhydrous, liquefied or ammonia solutions, relative density <0.880 at 15 C in water, with >50% ammonia [UN1005] [Poison gas, Corrosive]; Ammonia, 2M solution in methanol, AcroSeal(R); (Aminomethyl)polystyrene; Ammonia, ca. 7N solution in methanol, AcroSeal(R); Ammonia, 0.5M solution in 1,4-dioxane, AcroSeal(R); nitrogen group; tertiaeres Amin; Aminyl radical; ammonia ca; primaeres Amin; Ammonia inhalant; Ammoniacum gummi; sekundaeres Amin; anyhydrous ammonia; (Aminomethyl)polystyrene, 100-200 mesh, extent of labeling: ~0.5 mmol/g amine loading; NH4; UNX; Refrigerent R717; Strong Ammonia Solution; ACMC-1BKZC; Ammonia (8CI,9CI); Ammonia water (JP15); Aromatic ammonia vaporole; Ammonia, 7M in methanol; Dowex(R) 66 free base; Aromatic Ammonia, Vaporole; EC 231-635-3; Ammonia anhydrous, 99.98%; Ammonia solution strong (NF); Ammonia solution strong [usan]; INS NO.527; N H3; ammonium isovalerate 30% in pg; CHEMBL1160819; DTXSID0023872; CTK0I1955; Ammonia solution, strong [USAN]; DTXSID40912315; DTXSID80420101; INS-527; [NH3]; NH(3); Ammonia solution, 0.4 M in THF; Ammonia solution, 4 M in methanol; Ammonia solution, 7 N in methanol; Ammonia, anhydrous, >=99.98%; ACT02989; Ammonia solution 2.0 M in ethanol; Ammonia solution 2.0 M in methanol; Ammonia solution, 0.5 M in dioxane; Ammonia solution, 2.0 M in ethanol; AKOS015916403; Ammonia anhydrous 170g Lecture bottle; Ammonia solution, 2.0 M in methanol; Ammonia solution 2.0 M in isopropanol; MCULE-5646000632; Ammonia 0.5M solution in 1,4-Dioxane; Ammonia solution, 2.0 M in isopropanol; Ammonia, puriss., anhydrous, >=99.9%; LS-16633; SC-46302; Ammonia solution 0.25M in tetrahydrofuran; Ammonia, puriss., anhydrous, >=99.95%; E-527; Q4087; R-717; Ammonia, 0.5M solution in THF, AcroSeal(R); C00014; D02916; Dowex(R) Marathon(TM) WBA free base, free base; Q4832241; Q6004010; Q27110025; (Aminomethyl)polystyrene, 100-200 mesh, extent of labeling: ~2 mmol/g amine loading; (Aminomethyl)polystyrene, 200-400 mesh, extent of labeling: ~0.6 mmol/g amine loading; (Aminomethyl)polystyrene, 200-400 mesh, extent of labeling: ~1.5 mmol/g amine loading; (Aminomethyl)polystyrene, 400-500 mum, extent of labeling: 1-2 mmol/g amine loading; (Aminomethyl)polystyrene, 100-200 mesh, extent of labeling: 0.5-1.0 mmol/g N loading, 1 % cross-linked; (Aminomethyl)polystyrene, 100-200 mesh, extent of labeling: 1.0 mmol/g N loading, 1 % cross-linked; (Aminomethyl)polystyrene, 200-400 mesh, extent of labeling: 1.0-1.5 mmol/g N loading, 1 % cross-linked; (Aminomethyl)polystyrene, 200-400 mesh, extent of labeling: 1.0-2.0 mmol/g loading, 2 % cross-linked; (Aminomethyl)polystyrene, 200-400 mesh, extent of labeling: 4.0 mmol/g loading, 2 % cross-linked; (Aminomethyl)polystyrene, 50-100 mesh, extent of labeling: 2.0 mmol/g loading, 1 % cross-linked; (Aminomethyl)polystyrene, 70-90 mesh, extent of labeling: 1.0-1.5 mmol/g N loading, 1 % cross-linked; (Aminomethyl)polystyrene, 70-90 mesh, extent of labeling: 1.5-2.0 mmol/g N loading, 1 % cross-linked; (Aminomethyl)polystyrene, macroporous, 30-60 mesh, extent of labeling: 1.5-3.0 mmol/g loading; (Aminomethyl)polystyrene, macroporous, 70-90 mesh, extent of labeling: 1.5-3.0 mmol/g loading; Ammonia (includes anhydrous ammonia and aqueous ammonia from water dissociable ammonium salts and other sources 10% of total aqueous ammonia is reportable under this listing); Ammonia, anhydrous, liquefied or ammonia solutions, relative density <0.880 at 15 C in water, with >50% ammonia; Ammonia, anhydrous, liquefied or ammonia solutions, relative density <0.880 at 15 C in water, with >50% ammonia [UN1005] [Nonflammable gas]; Ammonia, anhydrous, liquefied or ammonia solutions, relative density <0.880 at 15 C in water, with >50% ammonia [UN1005] [Poison gas, Corrosive]; StratoSpheres(TM) PL-AMS resin, 100-200 mesh, extent of labeling: ~1.0 mmol/g loading, 1 % cross-linked with divinylbenzene; StratoSpheres(TM) PL-AMS resin, 100-200 mesh, extent of labeling: 2.0 mmol/g loading, 1 % cross-linked; StratoSpheres(TM) PL-AMS resin, 30-40 mesh, extent of labeling: 1.0 mmol/g loading, 1 % cross-linked; StratoSpheres(TM) PL-AMS resin, 30-40 mesh, extent of labeling: 2.0 mmol/g loading, 1 % cross-linked; StratoSpheres(TM) PL-AMS resin, 50-100 mesh, extent of labeling: 2.0 mmol/g loading, 1 % cross-linked
Search Links to Other Online Resources (may not be available):
- Google Structure Search
- EPA CompTox Database
- Chemical Entities of Biological Interest (ChEBI)
- NIH ChemIDplus - A TOXNET DATABASE
- The Human Metabolome Database (HMDB)
- OECD eChemPortal
- Google Scholar
+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 59913
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-739502-2021-2-6-19:37:27 (download)
homo-restricted.cube-739502-2021-2-6-19:37:27 (download)
mo_orbital_nwchemarrows.out-664255-2021-2-7-8:38:58 (download)
image_resset: api/image_reset/59913
Calculation performed by Eric Bylaska - we19993.emsl.pnl.gov
Numbers of cpus used for calculation = 2
Calculation walltime = 108.700000 seconds (0 days 0 hours 1 minutes 48 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 59913
iupac = azane
mformula = H3N1
inchi = InChI=1S/H3N/h1H3
inchikey = QGZKDVFQNNGYKY-UHFFFAOYSA-N
esmiles = N theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} ^{0}
calculation_type = ovc
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -56.586865 Hartrees
enthalpy correct.= 0.038146 Hartrees
entropy = 48.124 cal/mol-K
solvation energy = -3.420 kcal/mol solvation_type = COSMO-SMD
Sitkoff cavity dispersion = 1.517 kcal/mol
Honig cavity dispersion = 3.287 kcal/mol
ASA solvent accesible surface area = 131.487 Angstrom2
ASA solvent accesible volume = 117.629 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 4
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch N1 H2 1.01344
2 Stretch N1 H3 1.01344
3 Stretch N1 H4 1.01344
4 Bend H2 N1 H3 106.95188
5 Bend H2 N1 H4 106.95186
6 Bend H3 N1 H4 106.95148
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 59913
iupac = azane
mformula = H3N1
InChI = InChI=1S/H3N/h1H3
smiles = N
esmiles = N theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO-SMD} ^{0}
theory = dft
xc = b3lyp
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO-SMD
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 57.03 eV
---- ----
----------
---- ----
----------
---- ----
---- ----
---- ----
--- -- ---
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--- -- ---
---- ----
--- -- ---
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--- -- ---
---- ----
---------- LUMO= -0.28 eV
HOMO= -7.65 eV ++++++++++
++++ ++++
-23.26 eV ++++++++++
spin eig occ ---------------------------- restricted -23.26 2.00 restricted -12.62 2.00 restricted -12.62 2.00 restricted -7.65 2.00 restricted -0.28 0.00 restricted 1.07 0.00 restricted 1.07 0.00 restricted 2.64 0.00 restricted 3.63 0.00 restricted 3.63 0.00 restricted 3.84 0.00 restricted 5.42 0.00 restricted 5.42 0.00 restricted 5.76 0.00 restricted 13.06 0.00 restricted 13.06 0.00 restricted 15.32 0.00 restricted 15.32 0.00 restricted 16.25 0.00 restricted 17.85 0.00 restricted 19.02 0.00 restricted 19.02 0.00 restricted 19.30 0.00 restricted 24.98 0.00 restricted 25.06 0.00 restricted 27.45 0.00 restricted 27.45 0.00 restricted 35.19 0.00 restricted 35.19 0.00 restricted 37.73 0.00 restricted 41.86 0.00 restricted 41.86 0.00 restricted 43.72 0.00 restricted 48.64 0.00 restricted 48.64 0.00 restricted 57.03 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 12 Total number of negative frequencies = 0 Number of lowest frequencies = 0 (frequency threshold = 500 ) Exact dos norm = 6.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 6.00 0.00 6.00 50.00 6.00 0.00 6.00 100.00 6.00 0.00 6.00 Generating IR Spectra Writing vibrational density of states (DOS) to vdos.dat Writing model vibrational density of states (DOS_FIXED) to vdos-model.dat Writing IR spectra to irdos.dat Temperature= 298.15 zero-point correction to energy = 21.546 kcal/mol ( 0.034336) vibrational contribution to enthalpy correction = 21.568 kcal/mol ( 0.034371) vibrational contribution to Entropy = 0.086 cal/mol-k hindered rotor enthalpy correction = 0.000 kcal/mol ( 0.000000) hindered rotor entropy correction = 0.000 cal/mol-k
DOS sigma = 10.000000
- vibrational DOS enthalpy correction = 0.034371 kcal/mol ( 21.568 kcal/mol)
- model vibrational DOS enthalpy correction = 0.034371 kcal/mol ( 21.568 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.086 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.086 cal/mol-k)
- original gas Energy = -56.586865 (-35508.793 kcal/mol)
- original gas Enthalpy = -56.548719 (-35484.856 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -56.548719 (-35484.856 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -56.548719 (-35484.856 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000077 ( 48.124 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000077 ( 48.124 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000077 ( 48.124 cal/mol-k,delta= 0.000)
- original gas Free Energy = -56.571584 (-35499.205 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -56.571584 (-35499.205 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -56.571584 (-35499.205 kcal/mol, delta= -0.000)
- original sol Free Energy = -56.577034 (-35502.625 kcal/mol)
- unadjusted DOS sol Free Energy = -56.577034 (-35502.625 kcal/mol)
- model DOS sol Free Energy = -56.577034 (-35502.625 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.034371 kcal/mol ( 21.568 kcal/mol)
- model vibrational DOS enthalpy correction = 0.034371 kcal/mol ( 21.568 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.088 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.088 cal/mol-k)
- original gas Energy = -56.586865 (-35508.793 kcal/mol)
- original gas Enthalpy = -56.548719 (-35484.856 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -56.548718 (-35484.856 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -56.548718 (-35484.856 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000077 ( 48.124 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000077 ( 48.126 cal/mol-k,delta= 0.002)
- model DOS gas Entropy = 0.000077 ( 48.126 cal/mol-k,delta= 0.002)
- original gas Free Energy = -56.571584 (-35499.205 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -56.571584 (-35499.205 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -56.571584 (-35499.205 kcal/mol, delta= -0.000)
- original sol Free Energy = -56.577034 (-35502.625 kcal/mol)
- unadjusted DOS sol Free Energy = -56.577034 (-35502.625 kcal/mol)
- model DOS sol Free Energy = -56.577034 (-35502.625 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.034373 kcal/mol ( 21.570 kcal/mol)
- model vibrational DOS enthalpy correction = 0.034373 kcal/mol ( 21.570 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.093 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.093 cal/mol-k)
- original gas Energy = -56.586865 (-35508.793 kcal/mol)
- original gas Enthalpy = -56.548719 (-35484.856 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -56.548716 (-35484.855 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -56.548716 (-35484.855 kcal/mol, delta= 0.002)
- original gas Entropy = 0.000077 ( 48.124 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000077 ( 48.131 cal/mol-k,delta= 0.007)
- model DOS gas Entropy = 0.000077 ( 48.131 cal/mol-k,delta= 0.007)
- original gas Free Energy = -56.571584 (-35499.205 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -56.571585 (-35499.205 kcal/mol, delta= -0.001)
- model DOS gas Free Energy = -56.571585 (-35499.205 kcal/mol, delta= -0.001)
- original sol Free Energy = -56.577034 (-35502.625 kcal/mol)
- unadjusted DOS sol Free Energy = -56.577035 (-35502.625 kcal/mol)
- model DOS sol Free Energy = -56.577035 (-35502.625 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 8.662
2 -0.000 1.011
3 0.000 14.773
4 0.000 8.428
5 0.000 1.373
6 0.000 8.117
7 1054.790 59.542
8 1675.600 6.728
9 1679.470 7.680
10 3481.410 1.195
11 3591.890 1.135
12 3595.910 1.355
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = QGZKDVFQNNGYKY-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
20482 10.086 8.306 8.383 21.445 29.829 AB + C --> AC + B "O=N(=O)c1ccccc1 + [NH4+] --> O=[N+](O)c1ccccc1 + N"
19676 185.718 186.925 188.147 -172.520 15.627 AB + C --> AC + B "N solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD} --> [NH4+] solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD}"
19602 190.093 191.059 192.277 -161.695 30.583 AB + C --> AC + B "N xc{m06-2x} + O xc{m06-2x} --> [NH4+] xc{m06-2x} + [OH-] xc{m06-2x}"
19601 8.073 8.450 8.682 0.361 9.042 AB + CD --> AD + BC "Glutamine xc{pbe0} + water xc{pbe0} --> glutamate xc{pbe0} + ammonia xc{pbe0}"
19600 8.073 8.450 8.682 0.361 9.042 AB + CD --> AD + BC "Glutamine xc{pbe0} + water xc{pbe0} --> glutamate xc{pbe0} + ammonia xc{pbe0}"
19599 8.073 8.450 8.682 0.361 9.042 AB + CD --> AD + BC "Glutamine xc{pbe0} + water xc{pbe0} --> glutamate xc{pbe0} + ammonia xc{pbe0}"
19598 8.073 8.450 8.682 0.361 9.042 AB + CD --> AD + BC "Glutamine xc{pbe0} + water xc{pbe0} --> glutamate xc{pbe0} + ammonia xc{pbe0}"
19597 8.256 8.538 8.145 0.000 8.145 AB + CD --> AD + BC "Glutamine theory{pspw4} + water theory{pspw4} --> glutamate theory{pspw4} + ammonia theory{pspw4}"
19596 8.256 8.538 8.145 0.000 8.145 AB + CD --> AD + BC "Glutamine theory{pspw4} + water theory{pspw4} --> glutamate theory{pspw4} + ammonia theory{pspw4}"
19595 8.256 8.538 8.145 0.000 8.145 AB + CD --> AD + BC "Glutamine theory{pspw4} + water theory{pspw4} --> glutamate theory{pspw4} + ammonia theory{pspw4}"
19594 8.256 8.538 8.145 0.000 8.145 AB + CD --> AD + BC "Glutamine theory{pspw4} + water theory{pspw4} --> glutamate theory{pspw4} + ammonia theory{pspw4}"
19577 -40.584 -39.320 -39.106 14.238 -24.868 AB + C --> AC + B "N + [OH3+] --> [NH4+] + O"
19576 185.718 186.925 188.147 -172.620 15.527 AB + C --> AC + B "N solvation_type{COSMO-SMD} + O solvation_type{COSMO-SMD} --> [NH4+] solvation_type{COSMO-SMD} + [OH-] solvation_type{COSMO-SMD}"
19575 188.075 189.289 190.511 -166.266 24.246 AB + C --> AC + B "N theory{ccsd(t)} + O theory{ccsd(t)} --> [NH4+] theory{ccsd(t)} + [OH-] theory{ccsd(t)}"
19574 185.717 186.929 188.151 -166.185 21.965 AB + C --> AC + B "N + water --> [NH4] ^{1} + hydroxide"
19573 3.280 3.940 3.722 0.000 3.722 AB + CD --> AD + BC "Glutamine theory{pspw} + water theory{pspw} --> glutamate theory{pspw} + ammonia theory{pspw}"
19572 3.280 3.940 3.722 0.000 3.722 AB + CD --> AD + BC "Glutamine theory{pspw} + water theory{pspw} --> glutamate theory{pspw} + ammonia theory{pspw}"
19571 3.280 3.940 3.722 0.000 3.722 AB + CD --> AD + BC "Glutamine theory{pspw} + water theory{pspw} --> glutamate theory{pspw} + ammonia theory{pspw}"
19570 3.280 3.940 3.722 0.000 3.722 AB + CD --> AD + BC "Glutamine theory{pspw} + water theory{pspw} --> glutamate theory{pspw} + ammonia theory{pspw}"
19569 1.303 2.566 2.929 4.403 7.332 AB + CD --> AD + BC "Glutamine xc{m06-2x} + water xc{m06-2x} --> glutamate xc{m06-2x} + ammonia xc{m06-2x}"
19568 1.303 2.566 2.929 4.403 7.332 AB + CD --> AD + BC "Glutamine xc{m06-2x} + water xc{m06-2x} --> glutamate xc{m06-2x} + ammonia xc{m06-2x}"
19567 1.303 2.566 2.929 4.403 7.332 AB + CD --> AD + BC "Glutamine xc{m06-2x} + water xc{m06-2x} --> glutamate xc{m06-2x} + ammonia xc{m06-2x}"
19566 1.303 2.566 2.929 4.403 7.332 AB + CD --> AD + BC "Glutamine xc{m06-2x} + water xc{m06-2x} --> glutamate xc{m06-2x} + ammonia xc{m06-2x}"
19565 2.463 3.092 3.670 3.651 7.322 AB + CD --> AD + BC "Glutamine + water --> glutamate + ammonia"
19564 2.463 3.092 3.670 3.651 7.322 AB + CD --> AD + BC "Glutamine + water --> glutamate + ammonia"
19563 2.463 3.092 3.670 3.651 7.322 AB + CD --> AD + BC "Glutamine + water --> glutamate + ammonia"
19562 2.463 3.092 3.670 3.651 7.322 AB + CD --> AD + BC "Glutamine + water --> glutamate + ammonia"
17114 51.441 48.324 49.117 2.684 51.802 AB + CD --> AD + BC "N theory{ccsd(t)} + Cl theory{ccsd(t)} --> NCl theory{ccsd(t)} + [H][H] theory{ccsd(t)}"
17099 50.712 47.683 48.503 2.833 51.336 AB + CD --> AD + BC "N xc{pbe0} + Cl xc{pbe0} --> NCl xc{pbe0} + [H][H] xc{pbe0}"
17098 45.267 39.733 40.559 0.000 40.559 AB + CD --> AD + BC "N theory{pspw4} + Cl theory{pspw4} --> NCl theory{pspw4} + [H][H] theory{pspw4}"
17097 47.165 42.672 43.510 2.783 46.292 AB + CD --> AD + BC "N xc{m06-2x} + Cl xc{m06-2x} --> NCl xc{m06-2x} + [H][H] xc{m06-2x}"
17096 48.301 45.201 45.994 2.715 48.709 AB + CD --> AD + BC "N xc{b3lyp} + Cl xc{b3lyp} --> NCl xc{b3lyp} + [H][H] xc{b3lyp}"
17095 46.414 43.594 44.381 2.713 47.094 AB + CD --> AD + BC "N xc{pbe} + Cl xc{pbe} --> NCl xc{pbe} + [H][H] xc{pbe}"
16530 4.169 4.464 4.159 0.000 4.159 AB + CD --> AD + BC "Nc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + N theory{pspw4}"
16529 4.169 4.464 4.159 0.000 4.159 AB + CD --> AD + BC "Nc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + N theory{pspw4}"
16528 4.169 4.464 4.159 0.000 4.159 AB + CD --> AD + BC "Nc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + N theory{pspw4}"
16527 4.169 4.464 4.159 0.000 4.159 AB + CD --> AD + BC "Nc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + N theory{pspw4}"
16526 -4.169 -4.464 -4.159 0.000 -4.159 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + N theory{pspw4} --> Nc1ccccc1 theory{pspw4} + O theory{pspw4}"
16525 -4.169 -4.464 -4.159 0.000 -4.159 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + N theory{pspw4} --> Nc1ccccc1 theory{pspw4} + O theory{pspw4}"
16524 -4.169 -4.464 -4.159 0.000 -4.159 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + N theory{pspw4} --> Nc1ccccc1 theory{pspw4} + O theory{pspw4}"
16523 -4.169 -4.464 -4.159 0.000 -4.159 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + N theory{pspw4} --> Nc1ccccc1 theory{pspw4} + O theory{pspw4}"
13319 6.958 7.304 7.059 3.489 10.548 AB + CD --> AD + BC "melamine + O([2H])[2H] --> ammeline + N"
13318 6.958 7.304 7.059 3.489 10.548 AB + CD --> AD + BC "melamine + O([2H])[2H] --> ammeline + N"
13317 6.958 7.304 7.059 3.489 10.548 AB + CD --> AD + BC "melamine + O([2H])[2H] --> ammeline + N"
13316 6.958 7.304 7.059 3.489 10.548 AB + CD --> AD + BC "melamine + O([2H])[2H] --> ammeline + N"
13315 6.958 7.300 7.056 3.508 10.564 A + B + CD --> AC + BD "melamine + [OH].[H] --> ammeline + N"
13314 6.958 7.300 7.056 3.508 10.564 A + B + CD --> AC + BD "melamine + [OH].[H] --> ammeline + N"
13313 6.958 7.300 7.056 3.508 10.564 EA + BCD --> AB + CDE "melamine + [O][H][H] --> ammeline + N"
11569 3.058 3.144 2.899 2.816 5.715 AB + CD --> AD + BC "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
11568 3.058 3.144 2.899 2.816 5.715 AB + CD --> AD + BC "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
11567 3.058 3.144 2.899 2.816 5.715 AB + CD --> AD + BC "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
11566 3.058 3.144 2.899 2.816 5.715 AB + CD --> AD + BC "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
8051 3.058 3.154 2.944 2.988 5.932 AB + CD --> AD + BC "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
8050 3.058 3.154 2.944 2.988 5.932 AB + CD --> AD + BC "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
8049 3.058 3.154 2.944 2.988 5.932 AB + CD --> AD + BC "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
8048 3.058 3.154 2.944 2.988 5.932 AB + CD --> AD + BC "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
7579 3.439 3.535 3.290 3.116 6.406 AB + CD --> AD + BC "Nc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + N xc{pbe0}"
7578 3.439 3.535 3.290 3.116 6.406 AB + CD --> AD + BC "Nc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + N xc{pbe0}"
7577 3.439 3.535 3.290 3.116 6.406 AB + CD --> AD + BC "Nc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + N xc{pbe0}"
7576 3.439 3.535 3.290 3.116 6.406 AB + CD --> AD + BC "Nc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + N xc{pbe0}"
6255 12.055 12.362 11.587 4.274 15.861 AB + CD --> AD + BC "N/C(N)=N\N(=O)=O + O --> N/C(O)=N/N(=O)=O + N"
6254 12.055 12.362 11.587 4.274 15.861 AB + CD --> AD + BC "N/C(N)=N\N(=O)=O + O --> N/C(O)=N/N(=O)=O + N"
6253 12.055 12.362 11.587 4.274 15.861 AB + CD --> AD + BC "N/C(N)=N\N(=O)=O + O --> N/C(O)=N/N(=O)=O + N"
6252 12.055 12.362 11.587 4.274 15.861 AB + CD --> AD + BC "N/C(N)=N\N(=O)=O + O --> N/C(O)=N/N(=O)=O + N"
4991 -27.784 -24.425 -26.689 -1.031 -27.721 ABC + DE --> DBE + AC "CN + [HH] --> C + N"
4990 -27.784 -24.425 -26.689 -1.031 -27.721 ABC + DE --> DBE + AC "CN + [HH] --> C + N"
4989 -27.784 -24.425 -26.689 -1.031 -27.721 ABC + DE --> DBE + AC "CN + [HH] --> C + N"
4988 -27.784 -24.425 -26.689 -1.031 -27.721 ABC + DE --> DBE + AC "CN + [HH] --> C + N"
4790 143.223 146.298 156.698 -147.056 9.641 A + B + CD --> AC + BD "2 N + carbon dioxide --> C(=O)(N)[O-] + [NH4+]"
4789 143.223 146.298 156.698 -147.056 9.641 A + B + CD --> AC + BD "2 N + carbon dioxide --> C(=O)(N)[O-] + [NH4+]"
4479 -0.135 0.157 0.265 2.772 3.037 ABC + DE --> DBE + AC "CC(N)Cc1ccccc1 + O --> CC(O)Cc1ccccc1 + N"
4478 -0.135 0.157 0.265 2.772 3.037 ABC + DE --> DBE + AC "CC(N)Cc1ccccc1 + O --> CC(O)Cc1ccccc1 + N"
4477 -0.135 0.157 0.265 2.772 3.037 ABC + DE --> DBE + AC "CC(N)Cc1ccccc1 + O --> CC(O)Cc1ccccc1 + N"
4307 4.115 4.377 4.077 0.000 4.077 AB + CD --> AD + BC "Cc1cccc(N)c1 theory{pspw4} + O theory{pspw4} --> Cc1cccc(O)c1 theory{pspw4} + N theory{pspw4}"
4306 4.115 4.377 4.077 0.000 4.077 AB + CD --> AD + BC "Cc1cccc(N)c1 theory{pspw4} + O theory{pspw4} --> Cc1cccc(O)c1 theory{pspw4} + N theory{pspw4}"
4305 4.115 4.377 4.077 0.000 4.077 AB + CD --> AD + BC "Cc1cccc(N)c1 theory{pspw4} + O theory{pspw4} --> Cc1cccc(O)c1 theory{pspw4} + N theory{pspw4}"
4296 -1.570 -1.121 -1.152 7.098 5.946 AB + CD --> AD + BC "NC(=O)c1ccccc1 + O --> O=C(O)c1ccccc1 + N"
4295 -1.570 -1.121 -1.152 7.098 5.946 AB + CD --> AD + BC "NC(=O)c1ccccc1 + O --> O=C(O)c1ccccc1 + N"
4294 -1.570 -1.121 -1.152 7.098 5.946 AB + CD --> AD + BC "NC(=O)c1ccccc1 + O --> O=C(O)c1ccccc1 + N"
3258 16.906 13.622 0.164 0.000 0.164 CABD --> AB + CD "L-aspartate theory{pspw} --> OC(=O)/C=C/C(=O)O theory{pspw} + Ammonia theory{pspw}"
2816 3.111 3.386 3.064 2.846 5.910 AB + CD --> AD + BC "Nc1ccccc1 xc{m06-2x} + O xc{m06-2x} --> Oc1ccccc1 xc{m06-2x} + N xc{m06-2x}"
2815 3.111 3.386 3.064 2.846 5.910 AB + CD --> AD + BC "Nc1ccccc1 xc{m06-2x} + O xc{m06-2x} --> Oc1ccccc1 xc{m06-2x} + N xc{m06-2x}"
2814 3.111 3.386 3.064 2.846 5.910 AB + CD --> AD + BC "Nc1ccccc1 xc{m06-2x} + O xc{m06-2x} --> Oc1ccccc1 xc{m06-2x} + N xc{m06-2x}"
2772 4.235 4.496 4.062 0.000 4.062 AB + CD --> AD + BC "Nc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + N theory{pspw}"
2771 4.235 4.496 4.062 0.000 4.062 AB + CD --> AD + BC "Nc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + N theory{pspw}"
2770 4.235 4.496 4.062 0.000 4.062 AB + CD --> AD + BC "Nc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + N theory{pspw}"
2757 -5.344 -4.067 -5.386 0.263 -5.123 ABC + DE --> DBE + AC "CC(N)Cc1ccccc1 + Cl --> CC(Cl)Cc1ccccc1 + N"
2756 -5.344 -4.067 -5.386 0.263 -5.123 ABC + DE --> DBE + AC "CC(N)Cc1ccccc1 + Cl --> CC(Cl)Cc1ccccc1 + N"
2755 -5.344 -4.067 -5.386 0.263 -5.123 ABC + DE --> DBE + AC "CC(N)Cc1ccccc1 + Cl --> CC(Cl)Cc1ccccc1 + N"
2754 -5.344 -4.067 -5.386 0.263 -5.123 ABC + DE --> DBE + AC "CC(N)Cc1ccccc1 + Cl --> CC(Cl)Cc1ccccc1 + N"
2619 48.101 44.471 46.640 2.431 49.071 AB + CD --> AD + BC "N + N --> NN + [H][H]"
2444 405.194 397.090 389.828 0.000 389.828 AB --> A + B "N theory{pspw4} --> [NH2-] theory{pspw4} + [H+] theory{pspw4}"
2443 405.194 397.090 389.828 0.000 389.828 AB --> A + B "N theory{pspw4} --> [NH2-] theory{pspw4} + [H+] theory{pspw4}"
2442 412.460 404.052 396.787 -330.444 66.343 AB --> A + B "N --> [NH2-] + [H+]"
2441 412.460 404.052 396.787 -330.444 66.343 AB --> A + B "N --> [NH2-] + [H+]"
2385 12.131 12.082 11.726 3.401 15.126 ABC + DE --> DBE + AC "NN + O --> N + NO"
2384 12.131 12.082 11.726 3.401 15.126 ABC + DE --> DBE + AC "NN + O --> N + NO"
2383 12.131 12.082 11.726 3.401 15.126 ABC + DE --> DBE + AC "NN + O --> N + NO"
2373 -2.732 -2.858 -2.588 -2.666 -5.254 AB + CD --> AD + BC "Oc1ccccc1 + N --> Nc1ccccc1 + O"
2372 -2.732 -2.858 -2.588 -2.666 -5.254 AB + CD --> AD + BC "Oc1ccccc1 + N --> Nc1ccccc1 + O"
2371 -2.732 -2.858 -2.588 -2.666 -5.254 AB + CD --> AD + BC "Oc1ccccc1 + N --> Nc1ccccc1 + O"
2370 -2.732 -2.858 -2.588 -2.666 -5.254 AB + CD --> AD + BC "Oc1ccccc1 + N --> Nc1ccccc1 + O"
2331 -4.165 -4.492 -4.209 0.000 -4.209 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + N theory{pspw4} --> Nc1ccccc1 theory{pspw4} + O theory{pspw4}"
2330 -4.165 -4.492 -4.209 0.000 -4.209 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + N theory{pspw4} --> Nc1ccccc1 theory{pspw4} + O theory{pspw4}"
2329 -4.165 -4.492 -4.209 0.000 -4.209 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + N theory{pspw4} --> Nc1ccccc1 theory{pspw4} + O theory{pspw4}"
2328 -4.165 -4.492 -4.209 0.000 -4.209 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + N theory{pspw4} --> Nc1ccccc1 theory{pspw4} + O theory{pspw4}"
2294 4.165 4.492 4.209 0.000 4.209 AB + CD --> AD + BC "Nc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + N theory{pspw4}"
2293 4.165 4.492 4.209 0.000 4.209 AB + CD --> AD + BC "Nc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + N theory{pspw4}"
2292 4.165 4.492 4.209 0.000 4.209 AB + CD --> AD + BC "Nc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + N theory{pspw4}"
2279 -15.402 -13.849 -12.759 -18.601 -31.360 AB + C --> AC + B "[NH2-] + O --> N + [OH-]"
2227 3.439 3.536 3.291 3.076 6.367 AB + CD --> AD + BC "Nc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + N xc{pbe0}"
2226 3.439 3.536 3.291 3.076 6.367 AB + CD --> AD + BC "Nc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + N xc{pbe0}"
2225 3.439 3.536 3.291 3.076 6.367 AB + CD --> AD + BC "Nc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + N xc{pbe0}"
2175 3.058 3.156 2.946 2.937 5.883 AB + CD --> AD + BC "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
2174 3.058 3.156 2.946 2.937 5.883 AB + CD --> AD + BC "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
2173 3.058 3.156 2.946 2.937 5.883 AB + CD --> AD + BC "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
2141 -4.509 -3.580 -4.868 0.243 -4.624 ABC + DE --> DBE + AC "CN + Cl --> N + CCl"
2140 -4.509 -3.580 -4.868 0.243 -4.624 ABC + DE --> DBE + AC "CN + Cl --> N + CCl"
2139 -4.509 -3.580 -4.868 0.243 -4.624 ABC + DE --> DBE + AC "CN + Cl --> N + CCl"
2138 -4.509 -3.580 -4.868 0.243 -4.624 ABC + DE --> DBE + AC "CN + Cl --> N + CCl"
2133 -2.618 -3.742 -2.463 -2.093 -4.556 AB + CD --> AD + BC "N + Clc1ccccc1 --> Nc1ccccc1 + Cl"
2046 2.732 2.858 2.588 2.666 5.254 AB + CD --> AD + BC "Nc1ccccc1 + O --> Oc1ccccc1 + N"
2045 2.732 2.858 2.588 2.666 5.254 AB + CD --> AD + BC "Nc1ccccc1 + O --> Oc1ccccc1 + N"
2044 2.732 2.858 2.588 2.666 5.254 AB + CD --> AD + BC "Nc1ccccc1 + O --> Oc1ccccc1 + N"
1965 14.491 11.564 -1.035 -5.854 -6.889 CABD --> AB + CD "NC(CC(=O)O)C(=O)O --> OC(=O)[CH][CH]C(=O)O + N"
1592 -0.135 0.157 0.265 2.772 3.037 ABC + DE --> DBE + AC "CC(N)Cc1ccccc1 + O --> CC(O)Cc1ccccc1 + N"
1587 -1.570 -1.121 -1.152 7.098 5.946 AB + CD --> AD + BC "NC(=O)c1ccccc1 + O --> O=C(O)c1ccccc1 + N"
1586 -2.618 -3.742 -2.463 -2.093 -4.556 AB + CD --> AD + BC "N + Clc1ccccc1 --> Nc1ccccc1 + Cl"
1576 -5.344 -4.067 -5.386 0.263 -5.123 ABC + DE --> DBE + AC "CC(N)Cc1ccccc1 + Cl --> CC(Cl)Cc1ccccc1 + N"
1571 17.434 12.921 15.621 0.592 16.213 AB + CD --> AD + BC "c1ccccc1 + N --> Nc1ccccc1 + [H][H]"
1563 -2.732 -2.858 -2.588 -2.666 -5.254 AB + CD --> AD + BC "Oc1ccccc1 + N --> Nc1ccccc1 + O"
1552 15.402 13.849 12.759 18.601 31.360 AB + C --> AC + B "N + [OH-] --> [NH2-] + O"
1551 -15.402 -13.849 -12.759 -18.601 -31.360 AB + C --> AC + B "[NH2-] + O --> N + [OH-]"
1543 -48.101 -44.471 -46.640 -2.431 -49.071 AB + CD --> AD + BC "NN + [H][H] --> N + N"
1542 48.101 44.471 46.640 2.431 49.071 AB + CD --> AD + BC "N + N --> NN + [H][H]"
1540 -4.509 -3.580 -4.868 0.243 -4.624 ABC + DE --> DBE + AC "CN + Cl --> N + CCl"
1539 12.131 12.082 11.726 3.401 15.126 ABC + DE --> DBE + AC "NN + O --> N + NO"
1538 -211.340 -203.274 -195.878 182.860 -13.018 A + B --> AB "N + [H+] --> [NH4+]"
1534 14.491 11.564 -1.035 -5.854 -6.889 CABD --> AB + CD "NC(CC(=O)O)C(=O)O --> OC(=O)[CH][CH]C(=O)O + N"
1496 3.439 3.536 3.291 3.076 6.367 AB + CD --> AD + BC "Nc1ccccc1 xc{pbe0} + O xc{pbe0} --> Oc1ccccc1 xc{pbe0} + N xc{pbe0}"
1495 4.235 4.496 4.062 0.000 4.062 AB + CD --> AD + BC "Nc1ccccc1 theory{pspw} + O theory{pspw} --> Oc1ccccc1 theory{pspw} + N theory{pspw}"
1469 3.111 3.386 3.064 2.846 5.910 AB + CD --> AD + BC "Nc1ccccc1 xc{m06-2x} + O xc{m06-2x} --> Oc1ccccc1 xc{m06-2x} + N xc{m06-2x}"
1468 2.732 2.858 2.588 2.666 5.254 AB + CD --> AD + BC "Nc1ccccc1 xc{b3lyp} + O xc{b3lyp} --> Oc1ccccc1 xc{b3lyp} + N xc{b3lyp}"
1467 3.058 3.156 2.946 2.937 5.883 AB + CD --> AD + BC "Nc1ccccc1 theory{dft} xc{pbe} + O theory{dft} xc{pbe} --> Oc1ccccc1 theory{dft} xc{pbe} + N theory{dft} xc{pbe}"
1466 4.165 4.492 4.209 0.000 4.209 AB + CD --> AD + BC "Nc1ccccc1 theory{pspw4} + O theory{pspw4} --> Oc1ccccc1 theory{pspw4} + N theory{pspw4}"
1425 18.000 16.033 15.905 19.349 35.254 AB + C --> AC + B "O=N(=O)c1ccccc1 + [NH4+] --> O=[N+](O)c1ccccc1 + N"
1312 -0.137 0.152 0.259 2.803 3.062 ABC + DE --> DBE + AC "CC(N)Cc1ccccc1 + O --> CC(O)Cc1ccccc1 + N"
1309 -5.347 -4.072 -5.392 0.293 -5.098 ABC + DE --> DBE + AC "CC(N)Cc1ccccc1 + Cl --> CC(Cl)Cc1ccccc1 + N"
1302 -4.511 -3.585 -4.873 0.273 -4.599 ABC + DE --> DBE + AC "CN + Cl --> N + CCl"
1294 -211.338 -203.269 -195.872 182.830 -13.043 A + B --> AB "N + [H+] --> [NH4+]"
1288 12.129 12.077 11.720 3.431 15.151 ABC + DE --> DBE + AC "NN + O --> N + NO"
1097 48.106 44.481 46.651 2.371 49.021 AB + CD --> AD + BC "N + N --> NN + [H][H]"
1066 -15.405 -13.854 -12.764 -18.571 -31.335 AB + C --> AC + B "[NH2-] + O --> N + [OH-]"
1065 15.405 13.854 12.764 18.571 31.335 AB + C --> AC + B "N + [OH-] --> [NH2-] + O"
1064 -49.404 -44.508 -45.694 -2.130 -47.824 AB + CD --> AD + BC "NN xc{m06-2x} + [H][H] xc{m06-2x} --> N xc{m06-2x} + N xc{m06-2x}"
1063 -49.825 -43.886 -45.878 0.000 -45.878 AB + CD --> AD + BC "NN theory{pspw4} + [H][H] theory{pspw4} --> N theory{pspw4} + N theory{pspw4}"
1062 -46.548 -40.629 -42.883 0.000 -42.883 AB + CD --> AD + BC "NN theory{pspw} + [H][H] theory{pspw} --> N theory{pspw} + N theory{pspw}"
1061 -48.106 -44.481 -46.651 -2.371 -49.021 AB + CD --> AD + BC "NN + [H][H] --> N + N"
1048 -1.573 -1.126 -1.157 7.128 5.971 AB + CD --> AD + BC "NC(=O)c1ccccc1 + O --> O=C(O)c1ccccc1 + N"
509 4.115 4.377 4.077 0.000 4.077 AB + CD --> AD + BC "Cc1cccc(N)c1 theory{pspw4} + O theory{pspw4} --> Cc1cccc(O)c1 theory{pspw4} + N theory{pspw4}"
379 16.906 13.622 0.164 0.000 0.164 CABD --> AB + CD "L-aspartate theory{pspw} --> OC(=O)/C=C/C(=O)O theory{pspw} + Ammonia theory{pspw}"
326 -2.616 -3.737 -2.459 -2.123 -4.582 AB + CD --> AD + BC "N + Clc1ccccc1 --> Nc1ccccc1 + Cl"
310 2.729 2.853 2.583 2.696 5.279 AB + CD --> AD + BC "Nc1ccccc1 + O --> Oc1ccccc1 + N"
276 -2.581 -2.694 -2.424 -2.556 -4.980 AB + CD --> AD + BC "Oc1ccc(O)cc1 + N + N --> Nc1ccc(O)cc1 + O + N"
275 -2.729 -2.853 -2.583 -2.696 -5.279 AB + CD --> AD + BC "Oc1ccccc1 + N --> Nc1ccccc1 + O"
274 -4.165 -4.492 -4.209 0.000 -4.209 AB + CD --> AD + BC "Oc1ccccc1 theory{pspw4} + N theory{pspw4} --> Nc1ccccc1 theory{pspw4} + O theory{pspw4}"
264 17.436 12.926 15.626 0.562 16.188 AB + CD --> AD + BC "c1ccccc1 + N --> Nc1ccccc1 + [H][H]"
76 13.832 10.668 -2.570 -3.251 -5.821 CABD --> AB + CD "L-aspartate --> OC(=O)/C=C/C(=O)O + Ammonia"
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.