![]() |
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 | C4H6OS | 9000082 | 4,5-dihydrothiophene-3-ol | ![]() |
|
b | C4H6OS | 9000093 | 2,5-dihydrothiophene-3-ol | ![]() |
|
c | C4H6OS | 9000106 | 4,5-dihydrothiophene-2-ol | ![]() |
|
d | C4H6OS | 9000117 | 2,3-dihydrothiophene-2-ol | ![]() |
|
e | C4H6OS | 1003107 | Dihydro-2-(3H)-thiophenone | 0.0 | ![]() |
f | C4H6OS | 1003049 | Dihydro-3-(2H)-thiophenone | 60.9 | ![]() |
g | C4H6OS | 1115157 | Vinyl sulfoxide | 221.2 | ![]() |
semi-empirical | AM1 | 0.0 e -5.1 f |
---|---|---|
PM3 | 34.5 a 35.8 b 54.6 c 64.2 d 0.0 e -4.1 f 208.5 g |
|
MNDOd | 0.0 e 6.3 f |
|
composite | G1 | 0.0 e 35.0 f 250.3 g |
G2MP2 | 0.0 e 36.2 f 241.3 g |
|
G2 | 0.0 e 35.9 f 244.8 g |
|
G3 | 0.0 e 35.4 f 235.0 g |
|
G3B3 | 86.9 a 78.0 b 85.0 c 79.5 d 0.0 e 34.1 f 193.8 g |
|
G3MP2 | 86.2 a 78.8 b 84.9 c 93.7 d 0.0 e 35.3 f 230.5 g |
|
G4 | 87.2 a 78.4 b 85.2 c 79.5 d 0.0 e 33.5 f 231.0 g |
|
CBS-Q | NC |
|
molecular mechanics | MM3 | 0.0 e -22.0 f |
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 e 33.4 f 653.8 g |
81.5 a 55.2 b 80.6 c 85.3 d 0.0 e 11.5 f 413.8 g |
0.0 e 17.6 f 266.7 g |
0.0 e 9.8 f 397.2 g |
116.2 a 96.6 b 112.2 c 125.7 d 0.0 e 23.7 f 331.2 g |
0.0 e 23.3 f 327.2 g |
99.4 a 81.0 b 96.4 c 104.9 d 0.0 e 23.2 f |
0.0 e 24.1 f 335.8 g |
0.0 e 23.3 f 329.3 g |
0.0 e 26.0 f 294.3 g |
98.3 a 81.6 b 95.4 c 106.9 d 0.0 e 25.8 f |
100.3 a 81.2 b 97.5 c 106.1 d 0.0 e 23.8 f 321.1 g |
0.0 e 25.6 f 348.3 g |
0.0 e 25.3 f 280.9 g |
0.0 e 24.9 f 331.1 g |
0.0 e 25.2 f 278.3 g |
95.5 a 77.6 b 92.7 c 93.9 d 0.0 e 25.3 f 278.1 g |
density functional | LSDA | 128.6 a 132.3 b 118.1 c 149.3 d 0.0 e 72.6 f 550.2 g |
113.8 a 95.4 b 108.7 c 131.5 d 0.0 e 41.0 f 427.9 g |
106.4 a 98.9 b 103.7 c 117.9 d 0.0 e 41.0 f 301.0 g |
106.9 a 87.4 b 104.8 c 103.1 d 0.0 e 40.3 f 431.3 g |
109.9 a 100.1 b 105.3 c 125.5 d 0.0 e 46.1 f 339.4 g |
98.9 a 89.0 b 94.2 c 114.2 d 0.0 e 45.6 f 335.9 g |
95.3 a 87.9 b 91.4 c 105.4 d 0.0 e 45.6 f 326.8 g |
111.8 a 102.1 b 106.4 c 125.0 d 0.0 e 46.0 f 335.0 g |
95.1 a 85.7 b 89.8 c 108.0 d 0.0 e 45.2 f 326.3 g |
93.9 a 86.1 b 89.4 c 96.3 d 0.0 e 47.0 f 303.6 g |
96.8 a 88.4 b 91.5 c 112.1 d 0.0 e 48.1 f 349.8 g |
87.8 a 80.1 b 83.7 c 101.7 d 0.0 e 46.2 f 290.4 g |
89.2 a 80.9 b 85.0 c 83.5 d 0.0 e 46.4 f 333.6 g |
||||
BLYP | 0.0 e 65.1 f 506.5 g |
0.0 e 39.0 f 369.9 g |
NC |
0.0 e 37.2 f 361.7 g |
122.4 a 109.4 b 118.7 c 121.8 d 0.0 e 42.8 f 288.3 g |
0.0 e 42.5 f 285.4 g |
0.0 e 42.1 f 272.2 g |
NC |
0.0 e 41.7 f 274.7 g |
0.0 e 44.0 f 257.5 g |
0.0 e 45.2 f 297.5 g |
0.0 e 43.3 f 239.1 g |
0.0 e 43.4 f |
|||||
B1B95 | 0.0 e 57.0 f 587.3 g |
0.0 e 32.9 f 280.4 g |
0.0 e 30.7 f 408.5 g |
0.0 e 37.9 f 313.6 g |
0.0 e 38.2 f 317.3 g |
0.0 e 38.3 f 307.2 g |
0.0 e 38.8 f 321.0 g |
0.0 e 38.1 f 313.6 g |
0.0 e 39.9 f |
0.0 e 40.6 f 333.8 g |
0.0 e 38.7 f 267.5 g |
0.0 e 39.1 f |
||||||
B3LYP | 0.0 e 56.2 f 564.0 g |
112.3 a 90.4 b 109.1 c 117.3 d 0.0 e 31.4 f 397.5 g |
0.0 e 33.0 f 270.4 g |
0.0 e 30.0 f 388.6 g |
117.4 a 103.2 b 113.7 c 118.1 d 0.0 e 37.8 f 308.4 g |
0.0 e 37.5 f 305.1 g |
102.0 a 89.6 b 99.0 c 96.5 d 0.0 e 37.3 f 292.6 g |
0.0 e 37.8 f 303.4 g |
0.0 e 37.1 f 296.1 g |
102.5 a 90.0 b 98.5 c 104.0 d 0.0 e 39.3 f 274.5 g |
0.0 e 38.7 f |
102.2 a 88.9 b 99.0 c 97.1 d 0.0 e 38.5 f 291.2 g |
0.0 e 40.1 f 320.1 g |
0.0 e 38.7 f 257.7 g |
0.0 e 38.9 f 300.8 g |
94.6 a 82.7 b 91.7 c 90.7 d 0.0 e 38.4 f 255.3 g |
||
B3LYPultrafine | 0.0 e 37.8 f 308.4 g |
NC |
94.6 a 82.7 b 91.7 c 90.6 d 0.0 e 38.4 f 255.2 g |
|||||||||||||||
B3PW91 | 0.0 e 58.2 f 589.5 g |
0.0 e 31.6 f 419.6 g |
0.0 e 33.4 f 286.1 g |
0.0 e 30.7 f 410.8 g |
0.0 e 38.6 f 325.2 g |
0.0 e 38.2 f 321.6 g |
0.0 e 38.4 f 312.1 g |
0.0 e 39.1 f 323.8 g |
0.0 e 38.3 f 316.3 g |
0.0 e 40.0 f 290.5 g |
0.0 e 40.7 f 337.4 g |
0.0 e 39.6 f 277.9 g |
0.0 e 39.8 f |
|||||
mPW1PW91 | 0.0 e 56.4 f 603.3 g |
0.0 e 30.1 f 421.2 g |
0.0 e 32.2 f 290.7 g |
0.0 e 29.2 f 418.2 g |
0.0 e 37.6 f 326.0 g |
0.0 e 37.2 f 322.2 g |
0.0 e 37.3 f 312.6 g |
0.0 e 38.1 f 325.5 g |
0.0 e 37.4 f 323.4 g |
0.0 e 39.1 f 296.5 g |
0.0 e 39.7 f 338.0 g |
0.0 e 38.7 f 284.0 g |
0.0 e 38.8 f |
|||||
M06-2X | 92.2 a 81.9 b 90.4 c 98.0 d 0.0 e 26.6 f 280.9 g |
0.0 e 33.6 f 323.9 g |
||||||||||||||||
PBEPBE | 0.0 e 68.7 f 541.5 g |
0.0 e 39.6 f 403.4 g |
0.0 e 39.8 f 281.8 g |
0.0 e 38.5 f 396.2 g |
0.0 e 44.2 f 314.1 g |
0.0 e 43.8 f 310.6 g |
0.0 e 43.7 f 300.1 g |
0.0 e 44.1 f 311.7 g |
0.0 e 43.4 f 304.0 g |
0.0 e 45.3 f 282.1 g |
0.0 e 46.3 f 323.2 g |
0.0 e 44.7 f 267.7 g |
0.0 e 44.8 f 306.1 g |
NC |
||||
PBEPBEultrafine | 0.0 e 44.2 f 314.1 g |
|||||||||||||||||
PBE1PBE | 0.0 e 37.9 f 334.6 g |
|||||||||||||||||
HSEh1PBE | 0.0 e 30.7 f 426.9 g |
0.0 e 38.2 f 331.6 g |
0.0 e 37.9 f 317.7 g |
0.0 e 39.2 f 283.6 g |
||||||||||||||
TPSSh | 121.7 a 108.9 b 117.7 c 122.6 d 0.0 e 40.3 f 313.5 g |
107.2 a 96.1 b 103.8 c 102.4 d 0.0 e 40.1 f 300.2 g |
106.9 a 95.6 b 102.7 c 108.9 d 0.0 e 41.7 f 280.3 g |
101.4 a 90.1 b 97.7 c 99.6 d 0.0 e 41.2 f 267.3 g |
||||||||||||||
wB97X-D | 105.1 a 94.8 b 103.3 c 116.0 d 0.0 e 28.8 f 289.9 g |
117.1 a 103.9 b 114.0 c 119.6 d 0.0 e 34.6 f 331.4 g |
102.3 a 90.4 b 99.9 c 98.8 d 0.0 e 34.2 f 317.4 g |
103.2 a 89.3 b 99.0 c 103.1 d 0.0 e 34.6 f 321.9 g |
103.2 a 90.8 b 100.6 c 100.5 d 0.0 e 35.2 f 318.6 g |
102.3 a 90.4 b 99.9 c 98.8 d 0.0 e 34.2 f 317.4 g |
97.7 a 85.7 b 94.8 c 97.6 d 0.0 e 35.8 f 282.8 g |
96.1 a 84.8 b 93.9 c 94.8 d 0.0 e 35.6 f 281.2 g |
||||||||||
B97D3 | 122.7 a 103.1 b 118.9 c 125.8 d 0.0 e 39.1 f 381.9 g |
123.7 a 111.9 b 119.5 c 123.3 d 0.0 e 43.9 f 297.0 g |
108.5 a 98.6 b 105.0 c 102.2 d 0.0 e 43.3 f 283.2 g |
109.0 a 96.9 b 104.2 c 106.4 d 0.0 e 42.9 f 287.0 g |
102.8 a 94.7 b 99.5 c 98.4 d 0.0 e 44.2 f 235.0 g |
108.5 a 97.7 b 104.8 c 102.8 d 0.0 e 44.4 f 281.5 g |
103.1 a 93.0 b 99.2 c 99.9 d 0.0 e 44.3 f 249.8 g |
101.2 a 91.7 b 97.7 c 96.2 d 0.0 e 44.0 f 247.9 g |
||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 e 40.7 f 685.2 g |
117.2 a 94.8 b 112.8 c 117.1 d 0.0 e 28.9 f 413.5 g |
0.0 e 29.5 f 277.6 g |
0.0 e 26.3 f 398.3 g |
119.8 a 107.2 b 113.0 c 112.2 d 0.0 e 37.3 f |
0.0 e 38.1 f 322.5 g |
a b c d |
122.9 a 111.8 b 115.6 c 117.6 d 0.0 e 37.3 f 334.1 g |
0.0 e 37.2 f 334.1 g |
0.0 e 39.3 f 293.4 g |
102.8 a 93.2 b 97.9 c 106.6 d 0.0 e 38.4 f 320.1 g |
0.0 e 40.4 f 354.0 g |
0.0 e 38.6 f |
NC |
|||
MP2=FULL | NC |
NC |
NC |
NC |
0.0 e 37.7 f 320.3 g |
NC |
NC |
0.0 e 37.4 f 335.6 g |
0.0 e 37.3 f 335.6 g |
NC |
NC |
NC |
||||||
MP3 | 0.0 e 31.4 f 323.2 g |
|||||||||||||||||
MP3=FULL | 105.5 a 92.2 b 101.3 c 112.0 d 0.0 e 31.7 f 321.0 g |
92.3 a 81.5 b 89.0 c 94.6 d 0.0 e 32.7 f 304.9 g |
||||||||||||||||
B2PLYP | 0.0 e 37.7 f 312.1 g |
97.7 a 85.7 b 93.6 c 93.8 d 0.0 e 38.8 f 264.6 g |
||||||||||||||||
Configuration interaction | CID | NC |
NC |
NC |
NC |
|||||||||||||
CISD | NC |
NC |
NC |
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | NC |
0.0 e 23.7 f 375.5 g |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||
Coupled Cluster | CCD | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
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 | aug-cc-pVDZ | aug-cc-pVTZ | 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 e 12.8 f 418.4 g |
0.0 e 24.9 f 356.0 g |
0.0 e 10.3 f 402.9 g |
0.0 e 24.9 f 330.6 g |
0.0 e 10.3 f 399.1 g |
0.0 e 10.6 f 405.1 g |
95.8 a 78.3 b 92.6 c 94.5 d 0.0 e 25.5 f 259.3 g |
||
density functional | B1B95 | 100.8 a 83.6 b 100.8 c 91.9 d 0.0 e 33.1 f 434.6 g |
114.3 a 106.5 b 110.5 c 113.4 d 0.0 e 39.5 f 341.1 g |
NC |
NC |
NC |
NC |
|||
B3LYP | 0.0 e 30.8 f 401.1 g |
0.0 e 37.5 f 320.9 g |
0.0 e 30.3 f 379.0 g |
0.0 e 38.2 f 295.5 g |
0.0 e 28.7 f 388.7 g |
0.0 e 30.1 f 392.6 g |
95.8 a 84.6 b 92.6 c 92.6 d 0.0 e 39.0 f 237.5 g |
|||
PBEPBE | 98.9 a 90.5 b 95.2 c 96.2 d 0.0 e 45.0 f 248.2 g |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 e 27.4 f 412.0 g |
0.0 e 37.3 f 348.8 g |
0.0 e 25.8 f 388.9 g |
0.0 e 37.9 f 320.9 g |
0.0 e 26.2 f 384.8 g |
0.0 e 26.3 f 389.8 g |
92.2 a 83.4 b 87.5 c 85.6 d 0.0 e 38.9 f 261.1 g |
cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 e 37.2 f |
0.0 e 34.5 f |
|
MP2FC// B3LYP/6-31G* | 0.0 e 41.1 f |
|||
MP2FC// MP2FC/6-31G* | 0.0 e 38.7 f |