Results from an EMSL Arrows Request
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The id(s) for emsiles = FC(C(=O)O)F theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0} are: 79745
Use id=% instead of esmiles to print other entries.
mformula = C2F2H2O2
iupac = 2,2-difluoroacetic acid
PubChem = 9788
PubChem LCSS = 9788
cas = 381-73-7
synonyms = DIFLUOROACETIC ACID; 381-73-7; 2,2-Difluoroacetic acid; Acetic acid, difluoro-; Difluoressigsaeure; ZQK1C95K3N; Acetic acid, 2,2-difluoro-; CHEBI:23716; 1,1-difluoroacetic acid; C2H2F2O2; EINECS 206-839-0; UNII-ZQK1C95K3N; BRN 1098588; AI3-28548; difluoracetic acid; Difluoro-acetic acid; Difluoroacetic acid, 98%; EC 206-839-0; CHEMBL453969; DTXSID2059932; UMVBMCIAQFZUKB-UHFFFAOYSA-N; FD2068; MFCD00004220; AKOS000118821; BP-10757; PS-18111; AM20100014; CS-0015390; D1423; NS00003534; EN300-19507; Q-102553; Q15126139; Z104474070; InChI=1/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6; Acetic acid, difluoro- (6CI,7CI,8CI,9CI); 2,2-Difluoroacetic acid; Difluoroacetic acid
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 = 79745
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-466640-2024-4-11-13:5:3 (download)
lumo-restricted.cube-466640-2024-4-11-13:5:3 (download)
dft-pbe0-183693.cosmo.xyz-466640-2024-4-11-13:5:3 (download)
mo_orbital_nwchemarrows-2024-6-26-15-47-184926.out-768421-2024-6-27-13:20:12 (download)
image_resset: api/image_reset/79745
Calculation performed by Eric Bylaska - aqe
Numbers of cpus used for calculation = 119
Calculation walltime = 131.700000 seconds (0 days 0 hours 2 minutes 11 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 79745
iupac = 2,2-difluoroacetic acid
mformula = C2F2H2O2
inchi = InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)
inchikey = PBWZKZYHONABLN-UHFFFAOYSA-N
esmiles = FC(C(=O)O)F theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
calculation_type = ovc
theory = dft
xc = pbe0
basis = 6-311++G(2d,2p)
charge,mult = 0 1
energy = -427.264787 Hartrees
enthalpy correct.= 0.054357 Hartrees
entropy = 76.336 cal/mol-K
solvation energy = -8.362 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.938 kcal/mol
Honig cavity dispersion = 5.389 kcal/mol
ASA solvent accesible surface area = 215.550 Angstrom2
ASA solvent accesible volume = 204.575 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 8
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch F1 C2 1.36362
2 Stretch C2 C3 1.53344
3 Stretch C2 F6 1.34738
4 Stretch C2 H7 1.08954
5 Stretch C3 O4 1.19131
6 Stretch C3 O5 1.33091
7 Stretch O5 H8 0.96519
8 Bend F1 C2 C3 110.22259
9 Bend F1 C2 F6 107.54092
10 Bend F1 C2 H7 109.15231
11 Bend C3 C2 F6 108.98686
12 Bend C3 C2 H7 111.31686
13 Bend F6 C2 H7 109.54146
14 Bend C2 C3 O4 120.59229
15 Bend C2 C3 O5 115.68145
16 Bend O4 C3 O5 123.72206
17 Bend C3 O5 H8 109.78427
18 Dihedral F1 C2 C3 O4 -161.72240
19 Dihedral F1 C2 C3 O5 18.99578
20 Dihedral C2 C3 O5 H8 -3.68932
21 Dihedral O4 C3 C2 F6 80.47585
22 Dihedral O4 C3 C2 H7 -40.45326
23 Dihedral O4 C3 O5 H8 177.05395
24 Dihedral O5 C3 C2 F6 -98.80597
25 Dihedral O5 C3 C2 H7 140.26492
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 79745
iupac = 2,2-difluoroacetic acid
mformula = C2F2H2O2
InChI = InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)
smiles = FC(C(=O)O)F
esmiles = FC(C(=O)O)F theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{0}
theory = dft
xc = pbe0
basis = 6-311++G(2d,2p)
charge = 0
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 67.95 eV
----------
----------
----------
---- ----
---- ----
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---- ----
---- ----
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----------
---- ----
-- -- -- -
-- -- -- -
--- -- ---
--- -- ---
--- -- ---
- - - - --
--- -- ---
---- ----
---- ----
----------
--- -- ---
-- -- -- -
--- -- ---
---- ----
- - - - --
7 - - - -
6 - - - -
6 - - - -
6 - - - -
--- -- --- LUMO= -1.12 eV
HOMO= -9.10 eV ++++++++++
++++ ++++
+ + + + ++
++++++++++
+++ ++ +++
++++++++++
++++++++++
++++++++++
++++++++++
++++++++++
-36.20 eV ++++++++++
}})
spin eig occ ---------------------------- restricted -36.20 2.00 restricted -34.56 2.00 restricted -32.03 2.00 restricted -29.93 2.00 restricted -21.51 2.00 restricted -18.33 2.00 restricted -17.43 2.00 restricted -16.55 2.00 restricted -16.45 2.00 restricted -14.18 2.00 restricted -13.81 2.00 restricted -13.27 2.00 restricted -13.05 2.00 restricted -12.50 2.00 restricted -12.23 2.00 restricted -11.14 2.00 restricted -10.24 2.00 restricted -9.10 2.00 restricted -1.12 0.00 restricted 0.14 0.00 restricted 0.84 0.00 restricted 1.09 0.00 restricted 1.42 0.00 restricted 2.09 0.00 restricted 2.32 0.00 restricted 2.44 0.00 restricted 2.67 0.00 restricted 3.21 0.00 restricted 3.68 0.00 restricted 3.90 0.00 restricted 4.32 0.00 restricted 4.56 0.00 restricted 5.24 0.00 restricted 5.76 0.00 restricted 5.87 0.00 restricted 5.98 0.00 restricted 6.39 0.00 restricted 6.59 0.00 restricted 7.20 0.00 restricted 7.46 0.00 restricted 7.98 0.00 restricted 8.21 0.00 restricted 8.26 0.00 restricted 8.62 0.00 restricted 8.84 0.00 restricted 9.49 0.00 restricted 9.74 0.00 restricted 9.93 0.00 restricted 10.32 0.00 restricted 10.68 0.00 restricted 11.48 0.00 restricted 11.90 0.00 restricted 13.45 0.00 restricted 14.10 0.00 restricted 14.77 0.00 restricted 15.30 0.00 restricted 16.10 0.00 restricted 16.21 0.00 restricted 17.14 0.00 restricted 17.46 0.00 restricted 18.47 0.00 restricted 18.71 0.00 restricted 19.01 0.00 restricted 21.76 0.00 restricted 22.46 0.00 restricted 23.21 0.00 restricted 24.92 0.00 restricted 26.32 0.00 restricted 26.99 0.00 restricted 27.91 0.00 restricted 28.09 0.00 restricted 28.78 0.00 restricted 29.04 0.00 restricted 29.66 0.00 restricted 30.14 0.00 restricted 30.64 0.00 restricted 30.91 0.00 restricted 31.41 0.00 restricted 32.22 0.00 restricted 33.40 0.00 restricted 34.22 0.00 restricted 34.79 0.00 restricted 36.19 0.00 restricted 36.57 0.00 restricted 36.66 0.00 restricted 37.32 0.00 restricted 38.32 0.00 restricted 38.75 0.00 restricted 39.09 0.00 restricted 39.66 0.00 restricted 40.07 0.00 restricted 40.63 0.00 restricted 41.23 0.00 restricted 41.96 0.00 restricted 42.40 0.00 restricted 43.87 0.00 restricted 45.81 0.00 restricted 47.78 0.00 restricted 49.08 0.00 restricted 53.08 0.00 restricted 53.42 0.00 restricted 55.30 0.00 restricted 56.35 0.00 restricted 57.77 0.00 restricted 58.63 0.00 restricted 59.33 0.00 restricted 60.78 0.00 restricted 62.96 0.00 restricted 64.94 0.00 restricted 67.95 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 24 Total number of negative frequencies = 0 Number of lowest frequencies = 4 (frequency threshold = 500 ) Exact dos norm = 18.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 18.00 4.00 18.00 50.00 17.87 3.87 18.00 100.00 17.71 3.71 18.00 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 = 30.061 kcal/mol ( 0.047906) vibrational contribution to enthalpy correction = 31.740 kcal/mol ( 0.050582) vibrational contribution to Entropy = 10.338 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 = 0.050583 kcal/mol ( 31.741 kcal/mol)
- model vibrational DOS enthalpy correction = 0.050587 kcal/mol ( 31.744 kcal/mol)
- vibrational DOS Entropy = 0.000017 ( 10.375 cal/mol-k)
- model vibrational DOS Entropy = 0.000017 ( 10.384 cal/mol-k)
- original gas Energy = -427.264787 (-268112.700 kcal/mol)
- original gas Enthalpy = -427.210430 (-268078.590 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -427.210429 (-268078.590 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -427.210425 (-268078.587 kcal/mol, delta= 0.004)
- original gas Entropy = 0.000122 ( 76.336 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000122 ( 76.373 cal/mol-k,delta= 0.037)
- model DOS gas Entropy = 0.000122 ( 76.382 cal/mol-k,delta= 0.046)
- original gas Free Energy = -427.246700 (-268101.350 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -427.246716 (-268101.360 kcal/mol, delta= -0.010)
- model DOS gas Free Energy = -427.246716 (-268101.360 kcal/mol, delta= -0.010)
- original sol Free Energy = -427.260026 (-268109.712 kcal/mol)
- unadjusted DOS sol Free Energy = -427.260043 (-268109.722 kcal/mol)
- model DOS sol Free Energy = -427.260042 (-268109.722 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.050505 kcal/mol ( 31.692 kcal/mol)
- model vibrational DOS enthalpy correction = 0.050644 kcal/mol ( 31.780 kcal/mol)
- vibrational DOS Entropy = 0.000017 ( 10.447 cal/mol-k)
- model vibrational DOS Entropy = 0.000017 ( 10.723 cal/mol-k)
- original gas Energy = -427.264787 (-268112.700 kcal/mol)
- original gas Enthalpy = -427.210430 (-268078.590 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -427.210507 (-268078.638 kcal/mol, delta= -0.048)
- model DOS gas Enthalpy = -427.210368 (-268078.551 kcal/mol, delta= 0.039)
- original gas Entropy = 0.000122 ( 76.336 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000122 ( 76.445 cal/mol-k,delta= 0.109)
- model DOS gas Entropy = 0.000122 ( 76.721 cal/mol-k,delta= 0.385)
- original gas Free Energy = -427.246700 (-268101.350 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -427.246828 (-268101.430 kcal/mol, delta= -0.081)
- model DOS gas Free Energy = -427.246820 (-268101.425 kcal/mol, delta= -0.076)
- original sol Free Energy = -427.260026 (-268109.712 kcal/mol)
- unadjusted DOS sol Free Energy = -427.260155 (-268109.793 kcal/mol)
- model DOS sol Free Energy = -427.260147 (-268109.788 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.050421 kcal/mol ( 31.640 kcal/mol)
- model vibrational DOS enthalpy correction = 0.050747 kcal/mol ( 31.844 kcal/mol)
- vibrational DOS Entropy = 0.000015 ( 9.607 cal/mol-k)
- model vibrational DOS Entropy = 0.000016 ( 10.198 cal/mol-k)
- original gas Energy = -427.264787 (-268112.700 kcal/mol)
- original gas Enthalpy = -427.210430 (-268078.590 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -427.210591 (-268078.691 kcal/mol, delta= -0.101)
- model DOS gas Enthalpy = -427.210265 (-268078.486 kcal/mol, delta= 0.104)
- original gas Entropy = 0.000122 ( 76.336 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000120 ( 75.605 cal/mol-k,delta= -0.731)
- model DOS gas Entropy = 0.000121 ( 76.196 cal/mol-k,delta= -0.140)
- original gas Free Energy = -427.246700 (-268101.350 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -427.246513 (-268101.233 kcal/mol, delta= 0.117)
- model DOS gas Free Energy = -427.246468 (-268101.204 kcal/mol, delta= 0.146)
- original sol Free Energy = -427.260026 (-268109.712 kcal/mol)
- unadjusted DOS sol Free Energy = -427.259839 (-268109.595 kcal/mol)
- model DOS sol Free Energy = -427.259794 (-268109.566 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.020
2 -0.000 0.073
3 -0.000 0.270
4 -0.000 0.217
5 0.000 0.078
6 0.000 0.152
7 57.500 1.135
8 257.630 1.673
9 301.740 4.572
10 437.600 0.863
11 577.780 1.425
12 595.350 18.363
13 649.870 3.214
14 779.270 1.838
15 923.850 7.157
16 1097.220 27.685
17 1143.840 24.755
18 1243.810 2.328
19 1351.120 15.177
20 1360.370 15.734
21 1416.720 37.276
22 1905.550 48.174
23 3139.360 1.802
24 3799.590 26.021
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = PBWZKZYHONABLN-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
21068 -757.537 -747.716 -743.538 508.051 -38.287 A + B + CD --> AC + BD "O=C(O)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)F + F"
21067 -757.537 -747.716 -743.538 508.051 -38.287 A + B + CD --> AC + BD "O=C(O)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)F + F"
21041 -383.509 -378.654 -380.227 145.012 -38.016 AB + C --> AC + B "O=C(O)C(F)(F)F + 2 SHE + [H+] --> O=C(O)C(F)F + [F-]"
20720 -87.614 -87.069 -91.550 48.740 -42.810 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)C(F)F + [O-]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
20454 -7.988 -7.031 -8.255 1.358 -6.897 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)F + O --> OC(F)(F)F + O=C(O)C(F)F"
19771 -7.988 -7.033 -8.249 1.117 -7.131 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)F + O --> OC(F)(F)F + O=C(O)C(F)F"
19747 -757.537 -747.717 -743.538 507.901 -38.437 A + B + CD --> AC + BD "O=C(O)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)F + F"
19746 -757.537 -747.717 -743.538 507.901 -38.437 A + B + CD --> AC + BD "O=C(O)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)F + F"
19245 -87.614 -87.070 -91.551 48.590 -42.961 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F + [OH-] --> O=C(O)C(F)F + [O-]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
19224 -7.988 -7.033 -8.249 1.267 -6.982 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)F + O --> OC(F)(F)F + O=C(O)C(F)F"
18127 -762.586 -752.766 -748.588 507.861 -43.527 A + B + CD --> AC + BD "O=C(O)C(F)(F)F theory{ccsd(t)} + 2 [H+] theory{ccsd(t)} + 2 SHE theory{ccsd(t)} --> OC(=O)C(F)F theory{ccsd(t)} + F theory{ccsd(t)}"
18126 -762.586 -752.766 -748.588 507.861 -43.527 A + B + CD --> AC + BD "O=C(O)C(F)(F)F theory{ccsd(t)} + 2 [H+] theory{ccsd(t)} + 2 SHE theory{ccsd(t)} --> OC(=O)C(F)F theory{ccsd(t)} + F theory{ccsd(t)}"
17854 -749.861 -740.535 -736.654 0.000 -539.454 A + B + CD --> AC + BD "O=C(O)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)F theory{pspw} + F theory{pspw}"
17853 -749.861 -740.535 -736.654 0.000 -539.454 A + B + CD --> AC + BD "O=C(O)C(F)(F)F theory{pspw} + 2 [H+] theory{pspw} + 2 SHE theory{pspw} --> OC(=O)C(F)F theory{pspw} + F theory{pspw}"
17852 -749.862 -740.512 -736.554 0.000 -539.354 A + B + CD --> AC + BD "O=C(O)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)F theory{pspw4} + F theory{pspw4}"
17851 -749.862 -740.512 -736.554 0.000 -539.354 A + B + CD --> AC + BD "O=C(O)C(F)(F)F theory{pspw4} + 2 [H+] theory{pspw4} + 2 SHE theory{pspw4} --> OC(=O)C(F)F theory{pspw4} + F theory{pspw4}"
17850 -753.059 -743.168 -739.014 507.941 -33.873 A + B + CD --> AC + BD "O=C(O)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)F xc{pbe0} + F xc{pbe0}"
17849 -753.059 -743.168 -739.014 507.941 -33.873 A + B + CD --> AC + BD "O=C(O)C(F)(F)F xc{pbe0} + 2 [H+] xc{pbe0} + 2 SHE xc{pbe0} --> OC(=O)C(F)F xc{pbe0} + F xc{pbe0}"
17848 -751.944 -742.024 -737.854 507.552 -33.102 A + B + CD --> AC + BD "O=C(O)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)F xc{m06-2x} + F xc{m06-2x}"
17847 -751.944 -742.024 -737.854 507.552 -33.102 A + B + CD --> AC + BD "O=C(O)C(F)(F)F xc{m06-2x} + 2 [H+] xc{m06-2x} + 2 SHE xc{m06-2x} --> OC(=O)C(F)F xc{m06-2x} + F xc{m06-2x}"
17846 -751.304 -741.799 -737.604 508.370 -32.033 A + B + CD --> AC + BD "O=C(O)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)F xc{pbe} + F xc{pbe}"
17845 -751.304 -741.799 -737.604 508.370 -32.033 A + B + CD --> AC + BD "O=C(O)C(F)(F)F xc{pbe} + 2 [H+] xc{pbe} + 2 SHE xc{pbe} --> OC(=O)C(F)F xc{pbe} + F xc{pbe}"
17594 -757.537 -747.717 -743.538 507.861 -38.477 A + B + CD --> AC + BD "O=C(O)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)F + F"
17593 -757.537 -747.717 -743.538 507.861 -38.477 A + B + CD --> AC + BD "O=C(O)C(F)(F)F + 2 [H+] + 2 [SHE] --> O=C(O)C(F)F + F"
3122 -383.509 -378.659 -380.227 144.852 -38.175 AB + C --> AC + B "O=C(O)C(F)(F)F + 2 SHE + [H+] --> O=C(O)C(F)F + [F-]"
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KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
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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
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... xyz data ...
:xyzdata
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findreplace: old text | new text :findreplace
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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.