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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers |
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | C4H6S | 1708323 | Thiophene, 2,5-dihydro- | 0.0 | ![]() |
b | C4H6S | 1120598 | Thiophene, 2,3-dihydro- | 3.8 | ![]() |
c | CH2CHSCHCH2 | 627510 | Divinyl sulfide | 19.1 | ![]() |
semi-empirical | AM1 | 0.0 a -1.5 b 332.3 c |
---|---|---|
PM3 | 0.0 a -5.9 b 315.2 c |
|
MNDOd | 0.0 a -2.2 b 97.5 c |
|
composite | G1 | NC |
G2MP2 | NC |
|
G2 | NC |
|
G3 | 0.0 a -2.7 b 276.0 c |
|
G3B3 | 0.0 a -1.5 b 258.9 c |
|
G3MP2 | 0.0 a -2.8 b 313.9 c |
|
G4 | 0.0 a -1.7 b NC |
|
CBS-Q | 0.0 a -0.7 b 290.1 c |
|
molecular mechanics | MM3 | 0.0 a 15.9 b 75.4 c |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -6.3 b 463.8 c |
0.0 a 12.2 b 347.4 c |
0.0 a 1.2 b 325.8 c |
0.0 a 14.9 b 340.1 c |
0.0 a 5.7 b 333.9 c |
0.0 a 5.9 b 88.1 c |
0.0 a 5.0 b 321.9 c |
0.0 a 7.1 b 328.1 c |
0.0 a 7.4 b 323.7 c |
0.0 a 5.7 b 327.0 c |
0.0 a 4.6 b 75.0 c |
0.0 a 6.0 b 320.2 c |
0.0 a 5.8 b 323.9 c |
0.0 a 5.7 b 317.3 c |
NC |
0.0 a 7.0 b 325.8 c |
0.0 a 5.7 b 316.9 c |
NC |
0.0 a 5.6 b |
density functional | LSDA | 0.0 a -24.2 b 404.7 c |
0.0 a 2.4 b 23.6 c |
0.0 a -8.3 b 334.4 c |
0.0 a 4.2 b 346.7 c |
0.0 a -4.7 b 336.0 c |
0.0 a -4.6 b 333.7 c |
0.0 a -6.5 b 325.4 c |
0.0 a -5.0 b 329.5 c |
0.0 a -4.8 b 324.0 c |
0.0 a -5.6 b 330.6 c |
NC |
0.0 a -6.4 b 328.1 c |
0.0 a -6.1 b 318.7 c |
0.0 a -5.2 b 328.0 c |
NC |
||||
BLYP | 0.0 a -20.8 b 354.8 c |
0.0 a 5.9 b 89.7 c |
0.0 a -4.1 b 67.8 c |
0.0 a 7.5 b 76.3 c |
0.0 a -0.3 b 285.3 c |
0.0 a -0.3 b 66.6 c |
0.0 a -1.7 b 273.9 c |
0.0 a -0.0 b 62.1 c |
c |
0.0 a -1.3 b 279.7 c |
NC |
0.0 a -2.2 b 277.5 c |
0.0 a 266.8 c |
0.0 a -1.5 b 276.4 c |
NC |
|||||
B1B95 | 0.0 a -17.2 b 394.1 c |
NC |
0.0 a -5.4 b 324.3 c |
0.0 a 7.1 b 337.8 c |
0.0 a -1.3 b 324.9 c |
0.0 a -1.3 b 347.7 c |
0.0 a -2.7 b 316.0 c |
0.0 a -1.1 b 322.0 c |
0.0 a -0.9 b 317.4 c |
0.0 a -1.8 b 320.0 c |
NC |
0.0 a -2.3 b 318.0 c |
0.0 a -1.9 b 310.2 c |
0.0 a 1.1 b 319.4 c |
0.0 a 309.9 c |
|||||
B3LYP | 0.0 a -16.8 b 388.7 c |
0.0 a 7.2 b 329.3 c |
0.0 a -3.2 b 79.8 c |
0.0 a 9.1 b 90.5 c |
0.0 a 0.8 b 308.3 c |
0.0 a 0.8 b 305.9 c |
0.0 a -0.5 b 296.7 c |
0.0 a 1.2 b 301.1 c |
0.0 a 1.3 b 296.6 c |
0.0 a -0.0 b 300.7 c |
0.0 a -1.4 b 63.4 c |
0.0 a 0.1 b 290.7 c |
0.0 a -0.6 b 298.7 c |
0.0 a -0.4 b 288.4 c |
NC |
0.0 a 0.1 b 297.8 c |
0.0 a -0.2 b 287.8 c |
NC |
||
B3LYPultrafine | NC |
0.0 a 0.8 b 308.4 c |
NC |
0.0 a -0.4 b 72.2 c |
NC |
NC |
NC |
0.0 a -0.4 b 288.6 c |
NC |
0.0 a -0.2 b 288.3 c |
||||||||||
B3PW91 | 0.0 a -17.5 b 401.5 c |
0.0 a 5.9 b 344.9 c |
0.0 a -4.6 b 94.6 c |
0.0 a 8.0 b 105.0 c |
0.0 a -0.4 b 323.5 c |
0.0 a -0.4 b 320.9 c |
0.0 a -1.5 b 88.3 c |
0.0 a 0.1 b 317.6 c |
0.0 a 0.3 b 313.0 c |
0.0 a -0.9 b 316.5 c |
NC |
0.0 a -1.3 b 315.2 c |
0.0 a -1.1 b 306.8 c |
0.0 a -0.4 b 315.4 c |
NC |
|||||
mPW1PW91 | 0.0 a -16.7 b 411.9 c |
0.0 a 6.0 b 347.2 c |
0.0 a -4.6 b 329.8 c |
0.0 a 8.2 b 340.0 c |
0.0 a -0.4 b 326.0 c |
0.0 a -0.3 b 96.1 c |
0.0 a -1.5 b 88.9 c |
0.0 a 0.2 b 320.4 c |
0.0 a 0.4 b 320.4 c |
0.0 a -0.8 b 323.9 c |
NC |
0.0 a -1.2 b 317.3 c |
0.0 a -5.7 b 309.2 c |
0.0 a -0.2 b 322.4 c |
NC |
|||||
M06-2X | NC |
0.0 a -3.1 b 322.6 c |
NC |
0.0 a -0.8 b 320.8 c |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||
PBEPBE | 0.0 a -22.3 b 376.4 c |
0.0 a 3.8 b 333.7 c |
0.0 a -6.4 b 311.0 c |
0.0 a 5.7 b 319.3 c |
0.0 a -2.4 b 309.8 c |
0.0 a -2.4 b 307.4 c |
0.0 a -3.9 b 298.9 c |
0.0 a -2.2 b 304.3 c |
0.0 a -2.0 b 299.8 c |
0.0 a -3.2 b 303.6 c |
NC |
0.0 a -3.9 b 301.6 c |
0.0 a -3.6 b 293.1 c |
0.0 a -3.1 b 301.1 c |
NC |
|||||
PBEPBEultrafine | NC |
0.0 a -2.4 b 309.8 c |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||||||
PBE1PBE | NC |
NC |
NC |
NC |
0.0 a -0.7 b 331.5 c |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||
HSEh1PBE | NC |
0.0 a 5.8 b 351.5 c |
NC |
NC |
0.0 a -0.6 b 328.6 c |
NC |
0.0 a -1.8 b 318.2 c |
NC |
NC |
NC |
NC |
NC |
0.0 a -1.4 b 312.5 c |
NC |
NC |
|||||
TPSSh | NC |
NC |
NC |
NC |
0.0 a -1.2 b 314.9 c |
NC |
0.0 a -2.3 b 306.3 c |
NC |
NC |
0.0 a -1.5 b 309.3 c |
NC |
NC |
0.0 a -1.8 b 300.5 c |
NC |
NC |
NC |
NC |
|||
wB97X-D | NC |
NC |
0.0 a -4.0 b 323.9 c |
NC |
0.0 a 0.2 b 325.8 c |
NC |
0.0 a -0.7 b |
NC |
0.0 a 0.9 b 317.0 c |
NC |
0.0 a -0.1 b 312.2 c |
0.0 a -0.7 b 279.4 c |
0.0 a -0.4 b 313.0 c |
NC |
NC |
0.0 a -0.3 b 85.8 c |
NC |
|||
B97D3 | NC |
0.0 a 4.5 b 95.4 c |
NC |
NC |
0.0 a -2.0 b 292.4 c |
NC |
0.0 a -3.3 b 282.1 c |
NC |
0.0 a -1.4 b 284.5 c |
NC |
0.0 a -4.2 b |
0.0 a -2.6 b 278.6 c |
NC |
0.0 a -3.0 b 276.3 c |
NC |
NC |
0.0 a -2.9 b 276.1 c |
NC |
||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a -10.5 b 394.4 c |
0.0 a 7.0 b 325.2 c |
0.0 a -3.3 b 75.7 c |
0.0 a 9.4 b 317.1 c |
0.0 a -2.6 b 326.4 c |
0.0 a -2.8 b 326.9 c |
c |
0.0 a -4.0 b 320.8 c |
0.0 a -3.8 b 320.3 c |
0.0 a -3.4 b 327.4 c |
0.0 a -4.0 b 314.7 c |
0.0 a -4.3 b 318.2 c |
0.0 a -3.4 b 314.5 c |
NC |
0.0 a 92.7 c |
0.0 a 316.8 c |
|||
MP2=FULL | NC |
0.0 a 96.1 c |
0.0 a 75.9 c |
0.0 a 89.2 c |
0.0 a -2.9 b 326.7 c |
0.0 a -3.1 b 327.4 c |
0.0 a -4.9 b 315.8 c |
0.0 a -4.2 b 94.5 c |
0.0 a -3.9 b 321.7 c |
NC |
NC |
0.0 a 92.0 c |
0.0 a 318.6 c |
NC |
NC |
NC |
||||
MP3 | 0.0 a 0.3 b 325.2 c |
c |
NC |
NC |
NC |
|||||||||||||||
MP3=FULL | NC |
NC |
NC |
0.0 a 0.0 b 325.5 c |
NC |
0.0 a -1.5 b 316.2 c |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||||
MP4 | NC |
NC |
NC |
NC |
NC |
NC |
||||||||||||||
MP4=FULL | NC |
NC |
NC |
NC |
||||||||||||||||
B2PLYP | NC |
NC |
NC |
NC |
0.0 a -0.3 b 315.5 c |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
0.0 a -1.3 b 297.8 c |
NC |
NC |
|||||
B2PLYP=FULL | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||
Configuration interaction | CID | 0.0 a 100.8 c |
0.0 a 82.4 c |
0.0 a 94.3 c |
0.0 a 2.0 b 336.2 c |
0.0 a | NC |
|||||||||||||
CISD | 0.0 a 99.9 c |
0.0 a 81.4 c |
0.0 a 93.3 c |
0.0 a 1.8 b 334.9 c |
NC |
|||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 7.6 b 313.2 c |
0.0 a 69.7 c |
0.0 a 80.1 c |
0.0 a 88.1 c |
0.0 a -0.3 b 87.2 c |
0.0 a 78.4 c |
0.0 a 87.0 c |
NC |
NC |
NC |
0.0 a 84.3 c |
NC |
|||||||
QCISD(T) | NC |
NC |
NC |
NC |
||||||||||||||||
QCISD(T)=FULL | NC |
NC |
||||||||||||||||||
Coupled Cluster | CCD | 0.0 a 89.9 c |
0.0 a 72.7 c |
0.0 a 83.1 c |
0.0 a 321.1 c |
0.0 a 91.1 c |
0.0 a 82.0 c |
0.0 a 89.8 c |
NC |
NC |
0.0 a 87.4 c |
NC |
NC |
|||||||
CCSD | NC |
NC |
NC |
NC |
NC |
NC |
||||||||||||||
CCSD=FULL | NC |
NC |
NC |
NC |
NC |
|||||||||||||||
CCSD(T) | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||||||||
CCSD(T)=FULL | NC |
|||||||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 11.8 b 347.9 c |
0.0 a 2.4 b 344.4 c |
0.0 a 14.5 b 341.7 c |
0.0 a 4.9 b 90.5 c |
0.0 a 15.1 b 341.1 c |
0.0 a 15.9 b 342.8 c |
0.0 a 4.9 b 74.9 c |
||
density functional | B1B95 | 0.0 a 3.0 b 116.5 c |
0.0 a -6.5 b 109.6 c |
|||||||
B3LYP | 0.0 a 5.3 b 320.0 c |
0.0 a -3.5 b 312.2 c |
0.0 a 7.6 b 312.4 c |
0.0 a -1.1 b 79.9 c |
0.0 a 8.4 b 315.7 c |
0.0 a 8.4 b 315.3 c |
0.0 a -1.5 b |
|||
PBEPBE | 0.0 a -4.9 b 73.6 c |
|||||||||
wB97X-D | -94942.1 c |
-95112.5 c |
-94983.7 c |
-95167.6 c |
NC |
NC |
||||
Moller Plesset perturbation | MP2 | 0.0 a 6.7 b 318.5 c |
0.0 a -5.4 b 333.1 c |
0.0 a 8.8 b 311.3 c |
0.0 a -4.6 b 320.9 c |
0.0 a 9.4 b 310.1 c |
0.0 a 10.7 b 312.0 c |
0.0 a -4.7 b |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a | 0.0 a -3.1 b 344.1 c |
0.0 a 77.4 b 349.4 c |
|
MP2FC// B3LYP/6-31G* | 0.0 a -3.1 b 324.0 c |
||||
MP2FC// MP2FC/6-31G* | 0.0 a -5.6 b |
0.0 a -4.5 b 326.6 c |
0.0 a 326.1 c |
0.0 a -2.0 b 327.8 c |
|
MP4// HF/6-31G* | 0.0 a -0.8 b 336.5 c |
||||
MP4// MP2/6-31G* | 0.0 a -1.6 b |
||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 a -0.8 b 334.9 c |
|||
CCSD(T)// HF/6-31G* | 0.0 a -2.2 b 333.1 c |
||||
CCSD(T)//B3LYP/6-31G(2df,p) | NC |
||||
CCSD// MP2FC/6-31G* | 0.0 a -1.5 b |
0.0 a | 0.0 a | ||
CCSD(T)// MP2FC/6-31G* | 0.0 a -3.4 b |
0.0 a | 0.0 a |