3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual 3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual Results from an EMSL Arrows Calculation
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The id(s) for emsiles = C=O theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 12201
Use id=% instead of esmiles to print other entries.
mformula = C1H2O1
iupac = formaldehyde
PubChem = 712
PubChem LCSS = 712
cas = NOCAS_47796
kegg = C00067 D01494
synonyms = formaldehyde; formalin; methanal; Methylene oxide; formol; Oxomethane; Paraformaldehyde; Paraform; Formic aldehyde; Oxymethylene; Methyl aldehyde; Fannoform; Formalith; 50-00-0; Superlysoform; Formalina; Lysoform; Methaldehyde; Morbicid; Oxomethylene; Karsan; Formaldehyde solution; Polyoxymethylene; FYDE; Aldehyde formique; Formaldehyde, gas; Formalin 40; Formaldehyd; Formaline; Aldeide formica; Oplossingen; Dormol; Polyformaldehyde; Formalin-loesungen; Rcra waste number U122; HCHO; Aldacide; Fordor; Aldehyd mravenci; Paraformaldehydum; NCI-C02799; UN 2209 (formalin); Oilstop, Halowax; Flo-Mor; Paraformic aldehyde; Formaldehyde (gas); Formaldehyde polymer; Formaline [German]; UN 1198; Formalina [Italian]; Oplossingen [Dutch]; Formaldehyde, solution; Caswell No. 465; Caswell No. 633; CHEBI:16842; FORMYL GROUP; Polyoxymethylene glycol; Polymerised formaldehyde; Paraformaldehyde, polymer; Aldehyd mravenci [Czech]; 30525-89-4; Aldeide formica [Italian]; BFV; RCRA waste no. U122; Aldehyde formique [French]; NSC 298885; Formalin-loesungen [German]; Formaldehyd [Czech, Polish]; CCRIS 315; AI3-26806; HSDB 164; Aldehyde formique [ISO-French]; UNII-1HG84L3525; HSDB 4070; UGFAIRIUMAVXCW-UHFFFAOYSA-N; WSFSSNUMVMOOMR-UHFFFAOYSA-N; UN1198; UN2209; UN2213; 1HG84L3525; EPA Pesticide Chemical Code 043001; EPA Pesticide Chemical Code 043002; Formaldehyde, solution (37% to 50%); DSSTox_CID_637; DSSTox_RID_82549; DSSTox_GSID_47796; CAS-NOCAS_47796; Formaldehyd (CZECH, POLISH); Formaldehyde, solutions, flammable [UN1198] [Flammable liquid]; Formaldehyde, solutions with not <25% formaldehyde [UN2209] [Corrosive]; 8013-13-6; FOR; Formalin solution, neutral buffered, 10%; Formic aldehyde; formaidehyde; methanon; Monohydrokepone; Formalaz; Veracur; dialkyl ketones; Durine; paraformaidehyde; Dialkyl ketone; para formaldehyde; paraform-aldehyde; Para-formaldehyde; carbon mono-oxide; F-gen; Hyperband (TN); Formaldehyde (USP); Methan 21; Floguard 1015; Formalin (JP16); CARBON-MONOXIDE; Hercules 37M6-8; Paraformaldehyde [JAN]; RFPDT@; FORMALDEHYDE, ACS; CH2O; H2CO; WLN: VHH; Formaldehyde [BSI:ISO]; POLY(OXYMETHYLENE); Paraformaldehyde (JP16); ACMC-1AVX8; FORMALDEHYDE 37%; bmse000256; Epitope ID:116196; Melamine-Formaldehyde Resin; Formaldehyde, methanol-free; AC1L19UQ; C3H8O; CHEMBL1255; HT5011_SIGMA; HT5012_SIGMA; HT5014_SIGMA; 47083U_SUPELCO; F15587_ALDRICH; BIDD:ER0493; F1635_SIGMA; F8775_SIGMA; 15512_RIEDEL; 15513_RIEDEL; 33220_RIEDEL; 441244_ALDRICH; 533998_ALDRICH; F1635_SIAL; GTPL4196; HT501128_SIGMA; HT501320_SIGMA; HT501640_SIGMA; HT501850_SIGMA; P6148_SIAL; CHEBI:18044; CTK1G9461; HMDB01426; Formaldehyde, solution, flammable; MolPort-001-785-627; 15512_SIAL; 15513_SIAL; 33220_SIAL; Formaldehyde, as formalin solution; Formaldehyde, solutions, flammable; 158127_SIAL; 252549_SIAL; 533998_SIAL; EINECS 200-001-8; Tox21_111160; Tox21_302438; ANW-44009; FM 282; LS-134; NSC298885; AKOS008967440; DB03843; MCULE-1476806907; NA 9202; NSC-298885; OC 2186; RL03829; RTR-017915; UN 1016; UN 2209; NCGC00255116-01; AN-24361; BP-21234; E240; HE317588; IN016412; OR034067; OR255664; OR274044; OR274045; OR279149; OR327563; SC-46956; AB1002009; LS-101266; TR-017915; F0622; FT-0626522; FT-0628894; FT-0689115; P0018; Y1318; Paraformaldehyde [UN2213] [Flammable solid]; C00067; D00017; D01494; Formaldehyde, solutions (Formalin) (corrosive); Paraformaldehyde [UN2213] [Flammable solid]; A827922; 3B4-0364; Formaldehyde, solutions with not <25% formaldehyde; I14-19020; I14-94270; I14-114193; FORMALDEHYDE 37% W/W AQUEOUS SOLUTION, STABILIZED WITH 7-8% METHANOL; 104512-58-5; 104512-63-2; 104814-22-4; 112068-71-0; 53026-80-5; 68294-73-5; 8005-38-7; 8006-07-3
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 = 12201
NWOutput = Link to NWChem Output (download)
Datafiles:
mo_orbital_nwchemarrows-2023-2-19-17-58-171118.out-547392-2023-2-22-8:2:11 (download)
lumo-restricted.cube-547392-2023-2-22-8:2:11 (download)
homo-restricted.cube-547392-2023-2-22-8:2:11 (download)
dft-m06-2x-171118.cosmo.xyz-547392-2023-2-22-8:2:11 (download)
image_resset: api/image_reset/12201
Calculation performed by g611
Numbers of cpus used for calculation = 32
Calculation walltime = 41.600000 seconds (0 days 0 hours 0 minutes 41 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 12201
iupac = formaldehyde
mformula = C1H2O1
inchi = InChI=1S/CH2O/c1-2/h1H2
inchikey = WSFSSNUMVMOOMR-UHFFFAOYSA-N
esmiles = C=O theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = m06-2x
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -114.492257 Hartrees
enthalpy correct.= 0.030886 Hartrees
entropy = 53.549 cal/mol-K
solvation energy = -3.886 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.604 kcal/mol
Honig cavity dispersion = 3.720 kcal/mol
ASA solvent accesible surface area = 148.811 Angstrom2
ASA solvent accesible volume = 140.307 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 C1 O2 1.19597
2 Stretch C1 H3 1.10235
3 Stretch C1 H4 1.10235
4 Bend O2 C1 H3 121.64001
5 Bend O2 C1 H4 121.64002
6 Bend H3 C1 H4 116.71997
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 12201
iupac = formaldehyde
mformula = C1H2O1
InChI = InChI=1S/CH2O/c1-2/h1H2
smiles = C=O
esmiles = C=O theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory = dft
xc = m06-2x
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 14.09 eV
----------
----------
----------
----------
---- ----
----------
----------
----------
----------
----------
--- -- ---
---------- LUMO= -0.26 eV
HOMO= -9.62 eV ++++++++++
++++++++++
++++++++++
++++++++++
++++++++++
-32.77 eV ++++++++++
spin eig occ ---------------------------- restricted -32.77 2.00 restricted -19.76 2.00 restricted -15.90 2.00 restricted -15.04 2.00 restricted -13.30 2.00 restricted -9.62 2.00 restricted -0.26 0.00 restricted 0.26 0.00 restricted 1.00 0.00 restricted 1.14 0.00 restricted 2.01 0.00 restricted 2.94 0.00 restricted 3.36 0.00 restricted 4.43 0.00 restricted 5.07 0.00 restricted 6.22 0.00 restricted 6.51 0.00 restricted 7.32 0.00 restricted 7.97 0.00 restricted 10.66 0.00 restricted 13.52 0.00 restricted 14.09 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 = 16.992 kcal/mol ( 0.027079) vibrational contribution to enthalpy correction = 17.013 kcal/mol ( 0.027111) vibrational contribution to Entropy = 0.080 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 = 0.027111 kcal/mol ( 17.013 kcal/mol)
- model vibrational DOS enthalpy correction = 0.027111 kcal/mol ( 17.013 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.080 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.080 cal/mol-k)
- original gas Energy = -114.492257 (-71844.975 kcal/mol)
- original gas Enthalpy = -114.461371 (-71825.594 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -114.461371 (-71825.594 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -114.461371 (-71825.594 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000085 ( 53.549 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000085 ( 53.549 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000085 ( 53.549 cal/mol-k,delta= 0.000)
- original gas Free Energy = -114.486813 (-71841.560 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -114.486813 (-71841.560 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -114.486813 (-71841.560 kcal/mol, delta= -0.000)
- original sol Free Energy = -114.493006 (-71845.445 kcal/mol)
- unadjusted DOS sol Free Energy = -114.493006 (-71845.445 kcal/mol)
- model DOS sol Free Energy = -114.493006 (-71845.445 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.027112 kcal/mol ( 17.013 kcal/mol)
- model vibrational DOS enthalpy correction = 0.027112 kcal/mol ( 17.013 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.082 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.082 cal/mol-k)
- original gas Energy = -114.492257 (-71844.975 kcal/mol)
- original gas Enthalpy = -114.461371 (-71825.594 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -114.461370 (-71825.593 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -114.461370 (-71825.593 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000085 ( 53.549 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000085 ( 53.551 cal/mol-k,delta= 0.002)
- model DOS gas Entropy = 0.000085 ( 53.551 cal/mol-k,delta= 0.002)
- original gas Free Energy = -114.486813 (-71841.560 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -114.486814 (-71841.560 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -114.486814 (-71841.560 kcal/mol, delta= -0.000)
- original sol Free Energy = -114.493006 (-71845.445 kcal/mol)
- unadjusted DOS sol Free Energy = -114.493006 (-71845.446 kcal/mol)
- model DOS sol Free Energy = -114.493006 (-71845.446 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.027114 kcal/mol ( 17.014 kcal/mol)
- model vibrational DOS enthalpy correction = 0.027114 kcal/mol ( 17.014 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.087 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.087 cal/mol-k)
- original gas Energy = -114.492257 (-71844.975 kcal/mol)
- original gas Enthalpy = -114.461371 (-71825.594 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -114.461368 (-71825.592 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -114.461368 (-71825.592 kcal/mol, delta= 0.002)
- original gas Entropy = 0.000085 ( 53.549 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000085 ( 53.556 cal/mol-k,delta= 0.007)
- model DOS gas Entropy = 0.000085 ( 53.556 cal/mol-k,delta= 0.007)
- original gas Free Energy = -114.486813 (-71841.560 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -114.486814 (-71841.560 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -114.486814 (-71841.560 kcal/mol, delta= -0.000)
- original sol Free Energy = -114.493006 (-71845.445 kcal/mol)
- unadjusted DOS sol Free Energy = -114.493007 (-71845.446 kcal/mol)
- model DOS sol Free Energy = -114.493007 (-71845.446 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 2.974
2 -0.000 3.455
3 0.000 0.025
4 0.000 4.277
5 0.000 2.775
6 0.000 1.577
7 1222.270 2.169
8 1278.580 4.661
9 1541.230 4.119
10 1862.390 46.422
11 2962.040 14.140
12 3025.260 33.407
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = WSFSSNUMVMOOMR-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
20782 -409.133 -398.200 -380.830 351.457 -29.372 AB + C + D --> CABD "C=O xc{b3lyp} + [H+] xc{b3lyp} + [OH-] xc{b3lyp} --> C(O)O xc{b3lyp}"
20781 -409.133 -398.200 -380.830 351.457 -29.372 AB + C + D --> CABD "C=O xc{b3lyp} + [H+] xc{b3lyp} + [OH-] xc{b3lyp} --> C(O)O xc{b3lyp}"
20562 -28.132 -20.429 -11.782 -2.542 -14.323 AB + CD --> CABD "C=O + [H][H] --> CO"
20561 -28.132 -20.429 -11.782 -2.542 -14.323 AB + CD --> CABD "C=O + [H][H] --> CO"
20435 -12.076 -7.997 3.199 2.412 5.611 AB + CD --> CABD "C=O + O --> OCO"
20434 -12.076 -7.997 3.199 2.412 5.611 AB + CD --> CABD "C=O + O --> OCO"
20424 -8.113 -2.391 5.388 -5.839 -0.451 AB + C --> ACB "[C-]#[O+] + [H][H] --> C=O"
20423 7.645 3.027 -7.087 1.119 -5.968 CABD --> AB + CD "ClCO xc{b3lyp} --> C=O xc{b3lyp} + Cl xc{b3lyp}"
20422 7.645 3.027 -7.087 1.119 -5.968 CABD --> AB + CD "ClCO xc{b3lyp} --> C=O xc{b3lyp} + Cl xc{b3lyp}"
20364 -113.313 -116.454 -114.225 4.222 -110.003 ABC + DE --> DBE + AC "C=O + FF --> O=C(F)F + hydrogen gas"
20124 -416.222 -405.124 -387.659 347.166 -40.493 AB + C + D --> CABD "C=O xc{m06-2x} + [H+] xc{m06-2x} + [OH-] xc{m06-2x} --> C(O)O xc{m06-2x}"
20123 -416.222 -405.124 -387.659 347.166 -40.493 AB + C + D --> CABD "C=O xc{m06-2x} + [H+] xc{m06-2x} + [OH-] xc{m06-2x} --> C(O)O xc{m06-2x}"
17064 -8.114 -2.409 5.370 -5.939 -0.569 AB + C --> ACB "[C-]#[O+] + [H][H] --> C=O"
16540 16.633 11.741 1.515 0.000 1.515 CABD --> AB + CD "ClCO theory{pspw4} --> C=O theory{pspw4} + Cl theory{pspw4}"
16539 16.633 11.741 1.515 0.000 1.515 CABD --> AB + CD "ClCO theory{pspw4} --> C=O theory{pspw4} + Cl theory{pspw4}"
15585 -411.013 -400.062 -382.692 351.557 -31.135 AB + C + D --> CABD "C=O theory{ccsd(t)} + [H+] theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> C(O)O theory{ccsd(t)}"
15584 -411.013 -400.062 -382.692 351.557 -31.135 AB + C + D --> CABD "C=O theory{ccsd(t)} + [H+] theory{ccsd(t)} + [OH-] theory{ccsd(t)} --> C(O)O theory{ccsd(t)}"
15359 -416.223 -405.125 -387.660 353.016 -34.643 AB + C + D --> CABD "C=O xc{m06-2x} + [H+] xc{m06-2x} + [OH-] xc{m06-2x} --> C(O)O xc{m06-2x}"
15358 -416.223 -405.125 -387.660 353.016 -34.643 AB + C + D --> CABD "C=O xc{m06-2x} + [H+] xc{m06-2x} + [OH-] xc{m06-2x} --> C(O)O xc{m06-2x}"
15357 -417.263 -406.163 -388.752 352.146 -36.606 AB + C + D --> CABD "C=O xc{pbe0} + [H+] xc{pbe0} + [OH-] xc{pbe0} --> C(O)O xc{pbe0}"
15356 -417.263 -406.163 -388.752 352.146 -36.606 AB + C + D --> CABD "C=O xc{pbe0} + [H+] xc{pbe0} + [OH-] xc{pbe0} --> C(O)O xc{pbe0}"
15355 -408.563 -397.987 -380.632 350.657 -29.975 AB + C + D --> CABD "C=O xc{pbe} + [H+] xc{pbe} + [OH-] xc{pbe} --> C(O)O xc{pbe}"
15354 -408.563 -397.987 -380.632 350.657 -29.975 AB + C + D --> CABD "C=O xc{pbe} + [H+] xc{pbe} + [OH-] xc{pbe} --> C(O)O xc{pbe}"
15353 -406.776 -395.853 -378.376 0.000 -378.376 AB + C + D --> CABD "C=O theory{pspw4} + [H+] theory{pspw4} + [OH-] theory{pspw4} --> C(O)O theory{pspw4}"
15352 -406.776 -395.853 -378.376 0.000 -378.376 AB + C + D --> CABD "C=O theory{pspw4} + [H+] theory{pspw4} + [OH-] theory{pspw4} --> C(O)O theory{pspw4}"
15351 -16.110 -11.959 -0.670 2.811 2.142 AB + CD --> CABD "C=O xc{m06-2x} + O xc{m06-2x} --> C(O)O xc{m06-2x}"
15350 -16.110 -11.959 -0.670 2.811 2.142 AB + CD --> CABD "C=O xc{m06-2x} + O xc{m06-2x} --> C(O)O xc{m06-2x}"
15347 -16.984 -12.833 -1.598 2.581 0.983 AB + CD --> CABD "C=O xc{pbe0} + O xc{pbe0} --> C(O)O xc{pbe0}"
15346 -16.984 -12.833 -1.598 2.581 0.983 AB + CD --> CABD "C=O xc{pbe0} + O xc{pbe0} --> C(O)O xc{pbe0}"
15343 -13.375 -9.464 1.724 2.241 3.965 AB + CD --> CABD "C=O xc{pbe} + O xc{pbe} --> C(O)O xc{pbe}"
15342 -13.375 -9.464 1.724 2.241 3.965 AB + CD --> CABD "C=O xc{pbe} + O xc{pbe} --> C(O)O xc{pbe}"
15339 -13.975 -9.579 1.712 0.000 1.712 AB + CD --> CABD "C=O theory{pspw4} + O theory{pspw4} --> C(O)O theory{pspw4}"
15338 -13.975 -9.579 1.712 0.000 1.712 AB + CD --> CABD "C=O theory{pspw4} + O theory{pspw4} --> C(O)O theory{pspw4}"
15337 19.135 14.234 4.126 0.082 4.207 CABD --> AB + CD "ClCO xc{pbe0} --> C=O xc{pbe0} + Cl xc{pbe0}"
15336 19.135 14.234 4.126 0.082 4.207 CABD --> AB + CD "ClCO xc{pbe0} --> C=O xc{pbe0} + Cl xc{pbe0}"
15253 -409.133 -398.182 -380.812 351.557 -29.255 AB + C + D --> CABD "C=O xc{b3lyp} + [H+] xc{b3lyp} + [OH-] xc{b3lyp} --> C(O)O xc{b3lyp}"
15252 -409.133 -398.182 -380.812 351.557 -29.255 AB + C + D --> CABD "C=O xc{b3lyp} + [H+] xc{b3lyp} + [OH-] xc{b3lyp} --> C(O)O xc{b3lyp}"
15251 13.334 8.792 -0.852 1.070 0.217 CABD --> AB + CD "ClCO xc{m06-2x} --> C=O xc{m06-2x} + Cl xc{m06-2x}"
15250 13.334 8.792 -0.852 1.070 0.217 CABD --> AB + CD "ClCO xc{m06-2x} --> C=O xc{m06-2x} + Cl xc{m06-2x}"
15249 16.642 11.937 1.884 0.460 2.344 CABD --> AB + CD "ClCO xc{pbe} --> C=O xc{pbe} + Cl xc{pbe}"
15248 16.642 11.937 1.884 0.460 2.344 CABD --> AB + CD "ClCO xc{pbe} --> C=O xc{pbe} + Cl xc{pbe}"
15247 7.645 3.009 -7.104 1.019 -6.086 CABD --> AB + CD "ClCO xc{b3lyp} --> C=O xc{b3lyp} + Cl xc{b3lyp}"
15246 7.645 3.009 -7.104 1.019 -6.086 CABD --> AB + CD "ClCO xc{b3lyp} --> C=O xc{b3lyp} + Cl xc{b3lyp}"
15245 16.633 11.760 1.534 0.000 1.534 CABD --> AB + CD "ClCO theory{pspw4} --> C=O theory{pspw4} + Cl theory{pspw4}"
15244 16.633 11.760 1.534 0.000 1.534 CABD --> AB + CD "ClCO theory{pspw4} --> C=O theory{pspw4} + Cl theory{pspw4}"
2724 -113.313 -116.437 -114.208 4.322 -109.886 ABC + DE --> DBE + AC "C=O + FF --> O=C(F)F + hydrogen gas"
2694 56.075 54.488 54.654 0.652 55.306 AB + CD --> AD + BC "O=CCl + CC(C)=NO --> CC(C)=NOCl + C=O"
2265 -12.075 -7.979 3.217 2.512 5.729 AB + CD --> CABD "C=O + O --> OCO"
2156 -29.103 -18.693 -9.903 0.000 -9.903 AB + CD --> CABD "C=O theory{pspw4} + [H][H] theory{pspw4} --> CO theory{pspw4}"
2155 -29.103 -18.693 -9.903 0.000 -9.903 AB + CD --> CABD "C=O theory{pspw4} + [H][H] theory{pspw4} --> CO theory{pspw4}"
2154 -28.132 -20.411 -11.764 -2.442 -14.206 AB + CD --> CABD "C=O + [H][H] --> CO"
2153 -28.132 -20.411 -11.764 -2.442 -14.206 AB + CD --> CABD "C=O + [H][H] --> CO"
1281 56.075 54.488 54.654 0.652 55.306 AB + CD --> AD + BC "O=CCl + CC(C)=NO --> CC(C)=NOCl + C=O"
1245 -12.075 -7.979 3.217 2.512 5.729 AB + CD --> CABD "C=O + O --> OCO"
466 -64.318 -67.371 -80.903 20.929 -59.974 ABCD + E --> A + BC + DE "CON(=O)=O + [OH-] --> C=O + O=N[O-] + O"
242 -113.313 -116.434 -114.204 4.322 -109.882 ABC + DE --> DBE + AC "C=O + FF --> O=C(F)F + hydrogen gas"
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.