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The id(s) for emsiles = OS(=O)(=O)O theory{pspw4} xc{lda} basis{100.0 Ry} solvation_type{None} ^{0} are: 58075
Use id=% instead of esmiles to print other entries.
mformula = H2O4S1
iupac = sulfuric acid
PubChem = 1118
PubChem LCSS = 1118
cas = 7664-93-9
kegg = C00059 D05963
synonyms = SULFURIC ACID; Sulphuric acid; 7664-93-9; Oil of vitriol; Dihydrogen sulfate; Mattling acid; Battery acid; Dipping acid; Acide sulfurique; Electrolyte acid; Acidum sulfuricum; Vitriol Brown Oil; Schwefelsaeure; Acido solforico; Acido sulfurico; Schwefelsaeureloesungen; H2SO4; Oil of vitreol; Zwavelzuuroplossingen; Sulfuric acid [NF]; Caswell No. 815; Sulfuric acid concentrate; UNII-O40UQP6WCF; Acide sulfurique [French]; Acido solforico [Italian]; Acido sulfurico [Spanish]; Zwavelzuuroplossingen [Dutch]; tetraoxosulfuric acid; Sulfuric acid, spent; Schwefelsaeureloesungen [German]; Sulfuric acid solution; CHEBI:26836; HSDB 1811; EINECS 231-639-5; MFCD00064589; UN1830; UN1832; O40UQP6WCF; EPA Pesticide Chemical Code 078001; BOV; UN2796; Sulfuric acid (NF); Acid Detergent Solution; E513; Sulfuric acid [Strong inorganic acid mists containing sulfuric acid]; Sulfuric Acid, ACS Grade; 12772-98-4; Sulfuric acid contained in strong inorganic acid mists; sulfuricacid; H2 (S O4); Sulphuricum acidum; sulfuric acid (acid aerosols including mists, vapors, gas, fog and other airborne forms of any particle size); Sulfuric acid, ACS reagent, 95.0-98.0%; Sulfur oxide (SO4); Oil of vitriol solution; Hydrogen sulfate solution; Sulfuric acid, 0.1N (0.05M) standard solution; Sulfuric acid, 96%, extra pure, solution in water; Sulfuric acid, ACS reagent, 95% solution in water; Sulfuric acid, for analysis, ca. 96% solution in water; debacterol; Opsonat; suiphuric acid; Sulfuric acid, pure, 96.00% (+/- 0.15%) solution in water; sulfuric aicd; sulfuric-acid; Nordhausen acid; Brimstone acid; suIfuric acid; Matting acid; sulphur-ic acid; G-sulfuric acid; Spirit of alum; Vitriol, oil of; Spirit of vitriol; Dihydrogen sulphate; sulfuric acid group; SO4; Ac-D-AllylGly-OH; Sulfuric acid 50%; dihydroxidodioxidosulfur; Sulfuric acid, 60%; Sulfuric Acid, 96%; Sulfuric Acid, 98%; dihydrogen tetraoxosulfate; DSSTox_CID_9683; Sulfuric Acid Reagent ACS; EC 231-639-5; Sulfuric acid, 95-99%; DSSTox_RID_78807; hydrogen tetraoxosulfate(VI); NCIOpen2_006177; DSSTox_GSID_29683; hydrogen tetraoxosulfate(2-); KSC378E6L; Sulfuric acid solution, 1 M; Sulfuric acid, 99.999%; UN 1830 (Salt/Mix); UN 1832 (Salt/Mix); UN 2796 (Salt/Mix); Sulfuric acid solution, 70%; Sulfuric acid solution, 5 mM; CHEMBL572964; O2S(OH)2; Sulfuric acid with >51% acid; Sulfuric acid, AR, >=98%; Sulfuric acid, LR, >=98%; DTXSID5029683; Sulfuric acid solution, 0.1 M; Sulfuric acid solution, 0.5 M; Sulfuric acid solution, 1.5 M; CTK2H8265; H2 S O4; Sulfuric acid solution, 0.01 M; Sulfuric acid solution, 0.05 M; Sulfuric acid solution, 0.25 M; [S(OH)2O2]; [SO2(OH)2]; Sulfuric acid, 90.0-91.0%; Sulfuric acid, 95.0-97.0%; Sulfuric acid with not >51% acid; ACT13112; NSC38965; Sulfuric acid solution, 0.025 M; Sulfuric acid, p.a., 93-98%; Tox21_200483; 8696AF; BDBM50499186; NSC-38965; NSC248648; Sulfuric acid solution, 0.0125 M; Sulfuric acid, extra pure, 95.5%; 2M Sulfuric acid (+/- 0.1 M); 7M Sulfuric acid (+/- 0.3 M); Methanolic sulfuric acid 10% (v/v); Sulfuric acid, technical grade, 95%; CCG-221344; DB11309; LS-3225; MCULE-1504889908; NSC-248648; NCGC00248653-01; NCGC00258037-01; CAS-7664-93-9; DS-002649; FT-0688260; FT-0698948; NS00007262; Q4118; Sulfuric acid, 1.25% v/v aqueous solution; Sulfuric acid, purum p.a., 95-97% (T); Sulfuric acid, SAJ first grade, >=95.0%; Sulfuric acid solution, purum, ~30% in H2O; Sulfuric acid, 1N (0.5M) standard solution; Sulfuric acid, JIS special grade, >=95.0%; Sulfuric acid, spent [UN1832] [Corrosive]; C00059; D05963; Sulfuric acid solution, p.a., 18.0-24.0%; Sulfuric acid, puriss. p.a., 95-97% (T); Sulfuric acid, spent [UN1832] [Corrosive]; Sulfuric acid, puriss. p.a. plus, >=95% (T); Sulfuric acid (1+1), ~64.0 % (w/w) in H2O; Sulfuric acid (1+2), ~47.0 % (w/w) in H2O; Sulfuric acid solution, puriss. p.a., >=25% (T); Sulfuric acid, >=97.0%, SAJ super special grade; Sulfuric acid, for analysis, 25% solution in water; Q27110052; Sulfuric acid with >51% acid [UN1830] [Corrosive]; Sulfuric acid, 99.9999% (metals basis), 92% min; Sulfuric acid with >51% acid [UN1830] [Corrosive]; 7370A083-F259-4C3E-A455-B5FA1E3C8CB7; Sulfuric acid with not >51% acid [UN2796] [Corrosive]; Sulfuric acid with not >51% acid [UN2796] [Corrosive]; Sulfuric acid, for the determination of nitrogen, >=97.5%; Sulfuric acid solution, SAJ first grade, 32.2-36.8% in H2O; Sulfuric acid, puriss. p.a., ACS reagent, 95.0-98.0% (T); Methanolic H2SO4, 10 % (v/v) in methanol, for GC derivatization; Sulfuric acid, >=97.0%, suitable for determination of toxic metals; Sulfuric acid concentrate, 0.1 M H2SO4 in water (0.2N), eluent concentrate for IC; Sulfuric acid, Acculute Standard Volumetric Solution, Final Concentration 2.0N; Sulfuric acid, puriss., meets analytical specification of Ph. Eur., BP, 95-97%; Sulfuric acid, semiconductor grade PURANAL(TM) (Honeywell 17831), 95-97%; Sulfuric acid, semiconductor grade VLSI PURANAL(TM) (Honeywell 17611), 95-97%; Zinc(2+),1',1'',1'''-(1,2-ethanediyldinitrilo)tetrakis[2-propanol]]-, sulfate (1:1); Sulfate atomic spectroscopy standard concentrate 10.00 g SO42-, 10.00 g/L, for 1 l standard solution, analytical standard; Sulfuric acid, puriss. p.a., for determination of Hg, ACS reagent, reag. ISO, reag. Ph. Eur., 95.0-97.0%
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 = 58075
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-860197-2020-11-18-10:37:9 (download)
homo-restricted.cube-860197-2020-11-18-10:37:9 (download)
density.cube-860197-2020-11-18-10:37:9 (download)
image_resset: api/image_reset/58075
Calculation performed by Eric Bylaska - gorgon.emsl.pnl.gov
Numbers of cpus used for calculation = 2
Calculation walltime = 7144.800000 seconds (0 days 1 hours 59 minutes 4 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 58075
iupac = sulfuric acid
mformula = H2O4S1
inchi = InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)
inchikey = QAOWNCQODCNURD-UHFFFAOYSA-N
esmiles = OS(=O)(=O)O theory{pspw4} xc{lda} basis{100.0 Ry} solvation_type{None} ^{0}
calculation_type = ov
theory = pspw4
xc = lda
basis = 100.0 Ry
charge,mult = 0 1
energy = -75.159713 Hartrees
enthalpy correct.= 0.043912 Hartrees
entropy = 71.470 cal/mol-K
solvation energy = 0.000 kcal/mol solvation_type = None
Sitkoff cavity dispersion = 1.900 kcal/mol
Honig cavity dispersion = 5.202 kcal/mol
ASA solvent accesible surface area = 208.092 Angstrom2
ASA solvent accesible volume = 197.442 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 7
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch O1 S2 1.58107
2 Stretch O1 H6 0.96234
3 Stretch S2 O3 1.41469
4 Stretch S2 O4 1.41468
5 Stretch S2 O5 1.58118
6 Stretch O5 H7 0.96236
7 Bend S2 O1 H6 108.84892
8 Bend O1 S2 O3 105.46508
9 Bend O1 S2 O4 108.56081
10 Bend O1 S2 O5 102.31347
11 Bend O3 S2 O4 124.39366
12 Bend O3 S2 O5 108.58552
13 Bend O4 S2 O5 105.45593
14 Bend S2 O5 H7 108.86560
15 Dihedral O1 S2 O5 H7 84.74292
16 Dihedral O3 S2 O1 H6 -161.65193
17 Dihedral O3 S2 O5 H7 -26.43988
18 Dihedral O4 S2 O1 H6 -26.32316
19 Dihedral O4 S2 O5 H7 -161.77984
20 Dihedral O5 S2 O1 H6 84.84044
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 58075
iupac = sulfuric acid
mformula = H2O4S1
InChI = InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)
smiles = OS(=O)(=O)O
esmiles = OS(=O)(=O)O theory{pspw4} xc{lda} basis{100.0 Ry} solvation_type{None} ^{0}
theory = pspw4
xc = lda
basis = 100.0 Ry
charge = 0
mult = 1
solvation_type = None
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
-- -- -- - 0.85 eV
---- ----
----------
---------- LUMO= -1.48 eV
HOMO= -8.25 eV ++++++++++
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-30.61 eV ++++++++++
spin eig occ ---------------------------- restricted -8.25 2.00 restricted -8.46 2.00 restricted -8.60 2.00 restricted -9.73 2.00 restricted -9.91 2.00 restricted -10.57 2.00 restricted -11.18 2.00 restricted -12.21 2.00 restricted -12.89 2.00 restricted -13.29 2.00 restricted -16.10 2.00 restricted -17.69 2.00 restricted -26.35 2.00 restricted -26.71 2.00 restricted -27.34 2.00 restricted -30.61 2.00 restricted 0.85 0.00 restricted 0.74 0.00 restricted 0.70 0.00 restricted 0.59 0.00 restricted 0.43 0.00 restricted 0.12 0.00 restricted -0.57 0.00 restricted -1.48 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 21 Total number of negative frequencies = 0 Number of lowest frequencies = 4 (frequency threshold = 500 ) Exact dos norm = 15.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 15.00 4.00 15.00 50.00 15.00 4.00 15.00 100.00 15.00 4.00 15.00 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 = 23.848 kcal/mol ( 0.038004) vibrational contribution to enthalpy correction = 25.186 kcal/mol ( 0.040137) vibrational contribution to Entropy = 6.497 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 = 0.040138 kcal/mol ( 25.187 kcal/mol)
- model vibrational DOS enthalpy correction = 0.040133 kcal/mol ( 25.184 kcal/mol)
- vibrational DOS Entropy = 0.000010 ( 6.502 cal/mol-k)
- model vibrational DOS Entropy = 0.000010 ( 6.497 cal/mol-k)
- original gas Energy = -75.159713 (-47163.432 kcal/mol)
- original gas Enthalpy = -75.115801 (-47135.876 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -75.115800 (-47135.876 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -75.115806 (-47135.879 kcal/mol, delta= -0.003)
- original gas Entropy = 0.000114 ( 71.470 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000114 ( 71.475 cal/mol-k,delta= 0.005)
- model DOS gas Entropy = 0.000114 ( 71.470 cal/mol-k,delta= 0.000)
- original gas Free Energy = -75.149759 (-47157.185 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -75.149760 (-47157.186 kcal/mol, delta= -0.001)
- model DOS gas Free Energy = -75.149763 (-47157.188 kcal/mol, delta= -0.003)
- original sol Free Energy = -75.149759 (-47157.185 kcal/mol)
- unadjusted DOS sol Free Energy = -75.149760 (-47157.186 kcal/mol)
- model DOS sol Free Energy = -75.149763 (-47157.188 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.040161 kcal/mol ( 25.201 kcal/mol)
- model vibrational DOS enthalpy correction = 0.040161 kcal/mol ( 25.201 kcal/mol)
- vibrational DOS Entropy = 0.000011 ( 6.624 cal/mol-k)
- model vibrational DOS Entropy = 0.000011 ( 6.624 cal/mol-k)
- original gas Energy = -75.159713 (-47163.432 kcal/mol)
- original gas Enthalpy = -75.115801 (-47135.876 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -75.115777 (-47135.861 kcal/mol, delta= 0.015)
- model DOS gas Enthalpy = -75.115777 (-47135.861 kcal/mol, delta= 0.015)
- original gas Entropy = 0.000114 ( 71.470 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000114 ( 71.598 cal/mol-k,delta= 0.128)
- model DOS gas Entropy = 0.000114 ( 71.598 cal/mol-k,delta= 0.128)
- original gas Free Energy = -75.149759 (-47157.185 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -75.149796 (-47157.208 kcal/mol, delta= -0.023)
- model DOS gas Free Energy = -75.149796 (-47157.208 kcal/mol, delta= -0.023)
- original sol Free Energy = -75.149759 (-47157.185 kcal/mol)
- unadjusted DOS sol Free Energy = -75.149796 (-47157.208 kcal/mol)
- model DOS sol Free Energy = -75.149796 (-47157.208 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.040232 kcal/mol ( 25.246 kcal/mol)
- model vibrational DOS enthalpy correction = 0.040234 kcal/mol ( 25.247 kcal/mol)
- vibrational DOS Entropy = 0.000011 ( 7.053 cal/mol-k)
- model vibrational DOS Entropy = 0.000011 ( 7.054 cal/mol-k)
- original gas Energy = -75.159713 (-47163.432 kcal/mol)
- original gas Enthalpy = -75.115801 (-47135.876 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -75.115706 (-47135.817 kcal/mol, delta= 0.060)
- model DOS gas Enthalpy = -75.115705 (-47135.816 kcal/mol, delta= 0.061)
- original gas Entropy = 0.000114 ( 71.470 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000115 ( 72.026 cal/mol-k,delta= 0.556)
- model DOS gas Entropy = 0.000115 ( 72.027 cal/mol-k,delta= 0.557)
- original gas Free Energy = -75.149759 (-47157.185 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -75.149928 (-47157.291 kcal/mol, delta= -0.106)
- model DOS gas Free Energy = -75.149927 (-47157.291 kcal/mol, delta= -0.105)
- original sol Free Energy = -75.149759 (-47157.185 kcal/mol)
- unadjusted DOS sol Free Energy = -75.149928 (-47157.291 kcal/mol)
- model DOS sol Free Energy = -75.149927 (-47157.291 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.038
2 -0.000 0.153
3 0.000 0.310
4 0.000 0.051
5 0.000 0.084
6 0.000 0.107
7 319.350 7.687
8 351.260 11.339
9 387.510 0.070
10 459.360 4.864
11 501.510 4.456
12 548.740 5.108
13 560.760 5.743
14 812.070 11.756
15 875.010 39.760
16 1107.730 12.969
17 1113.250 14.547
18 1214.190 15.914
19 1460.520 32.271
20 3486.290 21.806
21 3492.090 20.965
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = QAOWNCQODCNURD-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
21078 126.071 126.291 126.190 0.000 126.190 AB + C --> AC + B "CCO theory{pspw4} xc{lda} + O=S(=O)(O)O theory{pspw4} xc{lda} --> CC[OH2+] theory{pspw4} xc{lda} + O=S(=O)(O)[O-] theory{pspw4} xc{lda}"
21033 77.065 78.182 88.631 1.042 89.673 AB + CD --> CABD "N#N + O=S(=O)(O)O --> N=NOS(=O)(=O)O"
19997 140.162 139.418 136.185 -116.472 19.713 AB + C --> AC + B "O=N(=O)O + O=S(=O)(O)O --> O=N(O)=[OH+] + O=S(=O)(O)[O-]"
19996 157.008 155.166 144.409 -129.222 15.186 AC + BD --> A + B + CD "O=N(=O)O + O=S(=O)(O)O --> O=[N+]=O + O + O=S(=O)(O)[O-]"
19995 157.008 155.166 144.409 -129.222 15.186 AC + BD --> A + B + CD "O=N(=O)O + O=S(=O)(O)O --> O=[N+]=O + O + O=S(=O)(O)[O-]"
18237 116.173 115.922 115.525 -111.140 4.385 AB + C --> AC + B "O=C1NNC(N(=O)=O)N1 + O=S(=O)(O)O --> O=N(=O)C1NNC(=[OH+])N1 + O=S(=O)(O)[O-]"
18223 -12.358 -12.176 -12.796 4.532 -8.264 AB + C --> AC + B "O=S(=O)(O)O + O=N(=O)[O-] --> O=S(=O)(O)[O-] + O=N(=O)O"
7891 -110.469 -113.880 -125.021 121.135 -3.886 ABCD + E --> A + BC + DE "CC[OH2+] theory{dft} xc{pbe} + O=S(=O)(O)[O-] theory{dft} xc{pbe} --> C=C theory{dft} xc{pbe} + O theory{dft} xc{pbe} + O=S(=O)(O)O theory{dft} xc{pbe}"
7438 -109.191 -112.590 -122.994 121.957 -1.038 ABCD + E --> A + BC + DE "CC[OH2+] theory{dft} xc{pbe0} + O=S(=O)(O)[O-] theory{dft} xc{pbe0} --> C=C theory{dft} xc{pbe0} + O theory{dft} xc{pbe0} + O=S(=O)(O)O theory{dft} xc{pbe0}"
7225 -110.069 -113.457 -124.329 121.888 -2.441 ABCD + E --> A + BC + DE "CC[OH2+] theory{dft} xc{m06-2x} + O=S(=O)(O)[O-] theory{dft} xc{m06-2x} --> C=C theory{dft} xc{m06-2x} + O theory{dft} xc{m06-2x} + O=S(=O)(O)O theory{dft} xc{m06-2x}"
6164 -109.191 -112.591 -122.996 121.997 -0.998 ABCD + E --> A + BC + DE "CC[OH2+] theory{dft} xc{pbe0} + O=S(=O)(O)[O-] theory{dft} xc{pbe0} --> C=C theory{dft} xc{pbe0} + O theory{dft} xc{pbe0} + O=S(=O)(O)O theory{dft} xc{pbe0}"
6054 126.981 127.384 127.053 -124.797 2.255 AB + C --> AC + B "CCO theory{dft} xc{m06-2x} + O=S(=O)(O)O theory{dft} xc{m06-2x} --> CC[OH2+] theory{dft} xc{m06-2x} + O=S(=O)(O)[O-] theory{dft} xc{m06-2x}"
6039 126.071 126.292 126.251 0.000 126.251 AB + C --> AC + B "CCO theory{pspw4} xc{lda} + O=S(=O)(O)O theory{pspw4} xc{lda} --> CC[OH2+] theory{pspw4} xc{lda} + O=S(=O)(O)[O-] theory{pspw4} xc{lda}"
5989 -110.069 -113.444 -124.314 121.888 -2.426 ABCD + E --> A + BC + DE "CC[OH2+] theory{dft} xc{m06-2x} + O=S(=O)(O)[O-] theory{dft} xc{m06-2x} --> C=C theory{dft} xc{m06-2x} + O theory{dft} xc{m06-2x} + O=S(=O)(O)O theory{dft} xc{m06-2x}"
5678 -112.969 -116.258 -126.508 121.012 -5.497 ABCD + E --> A + BC + DE "CC[OH2+] + O=S(=O)(O)[O-] --> C=C + O + O=S(=O)(O)O"
5668 125.474 125.590 124.804 -123.644 1.160 AB + C --> AC + B "CCO + O=S(=O)(O)O --> CC[OH2+] + O=S(=O)(O)[O-]"
5139 127.214 127.415 126.743 -124.877 1.866 AB + C --> AC + B "CCO theory{dft} xc{pbe0} + O=S(=O)(O)O theory{dft} xc{pbe0} --> CC[OH2+] theory{dft} xc{pbe0} + O=S(=O)(O)[O-] theory{dft} xc{pbe0}"
5121 127.537 127.897 127.753 0.000 127.753 AB + C --> AC + B "CCO theory{pspw4} xc{pbe0} + O=S(=O)(O)O theory{pspw4} xc{pbe0} --> CC[OH2+] theory{pspw4} xc{pbe0} + O=S(=O)(O)[O-] theory{pspw4} xc{pbe0}"
5112 -110.469 -113.881 -125.023 121.186 -3.837 ABCD + E --> A + BC + DE "CC[OH2+] theory{dft} xc{pbe} + O=S(=O)(O)[O-] theory{dft} xc{pbe} --> C=C theory{dft} xc{pbe} + O theory{dft} xc{pbe} + O=S(=O)(O)O theory{dft} xc{pbe}"
5098 125.056 125.654 126.469 0.000 126.469 AB + C --> AC + B "CCO theory{pspw4} + O=S(=O)(O)O theory{pspw4} --> CC[OH2+] theory{pspw4} + O=S(=O)(O)[O-] theory{pspw4}"
5092 -102.745 -106.898 -118.279 0.000 -118.279 ABCD + E --> A + BC + DE "CC[OH2+] theory{pspw4} xc{lda} + O=S(=O)(O)[O-] theory{pspw4} xc{lda} --> C=C theory{pspw4} xc{lda} + O theory{pspw4} xc{lda} + O=S(=O)(O)O theory{pspw4} xc{lda}"
5090 -111.692 -116.100 -127.374 0.000 -127.374 ABCD + E --> A + BC + DE "CC[OH2+] theory{pspw4} xc{pbe0} + O=S(=O)(O)[O-] theory{pspw4} xc{pbe0} --> C=C theory{pspw4} xc{pbe0} + O theory{pspw4} xc{pbe0} + O=S(=O)(O)O theory{pspw4} xc{pbe0}"
5088 126.308 126.706 126.823 -123.796 3.027 AB + C --> AC + B "CCO theory{dft} xc{pbe} + O=S(=O)(O)O theory{dft} xc{pbe} --> CC[OH2+] theory{dft} xc{pbe} + O=S(=O)(O)[O-] theory{dft} xc{pbe}"
5080 -111.249 -115.668 -127.768 0.000 -127.768 ABCD + E --> A + BC + DE "CC[OH2+] theory{pspw4} + O=S(=O)(O)[O-] theory{pspw4} --> C=C theory{pspw4} + O theory{pspw4} + O=S(=O)(O)O theory{pspw4}"
3145 -10.762 -10.564 -11.183 6.982 -4.201 AB + C --> AC + B "O=S(=O)(O)O + O=N(=O)[O-] --> O=S(=O)(O)[O-] + O=N(=O)O"
3110 196.974 195.875 195.248 -131.472 63.776 AB + C --> AC + B "N#N + O=S(=O)(O)O --> N#[NH+] + O=S(=O)(O)[O-]"
3039 77.065 78.182 88.630 0.812 89.442 AB + CD --> CABD "N#N + O=S(=O)(O)O --> N=NOS(=O)(=O)O"
1087 77.065 78.182 88.630 0.812 89.442 AB + CD --> CABD "N#N + O=S(=O)(O)O --> N=NOS(=O)(=O)O"
1086 196.974 195.875 195.248 -131.472 63.776 AB + C --> AC + B "N#N + O=S(=O)(O)O --> N#[NH+] + O=S(=O)(O)[O-]"
458 -10.761 -10.569 -11.190 6.921 -4.269 AB + C --> AC + B "O=S(=O)(O)O + O=N(=O)[O-] --> O=S(=O)(O)[O-] + O=N(=O)O"
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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.