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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 | C6H5CHCH2 | 100425 | Styrene | 0.0 | ![]() |
b | C8H8 | 629209 | cyclooctatetraene | 150.7 | ![]() |
c | C8H8 | 277101 | cubane | 475.3 | ![]() |
semi-empirical | AM1 | 0.0 a 103.8 b |
---|---|---|
PM3 | 0.0 a 115.0 b |
|
MNDOd | 0.0 a | |
composite | G1 | 0.0 a 152.2 b 476.6 c |
G2MP2 | 0.0 a 150.3 b 456.7 c |
|
G2 | 0.0 a 150.5 b 456.7 c |
|
G3 | 0.0 a 152.4 b 469.7 c |
|
G3B3 | 0.0 a 148.5 b 463.4 c |
|
G3MP2 | 0.0 a 150.7 b 474.8 c |
|
G4 | 0.0 a 149.1 b 459.3 c |
|
molecular mechanics | MM3 | 0.0 a |
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 | cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 197.0 b 151.6 c |
0.0 a 170.1 b 460.7 c |
0.0 a 170.1 b 460.7 c |
0.0 a 174.0 b 588.5 c |
0.0 a 161.2 b 501.4 c |
0.0 a 161.4 b 502.5 c |
0.0 a 159.1 b 521.0 c |
0.0 a 156.0 b 513.3 c |
0.0 a 157.0 b 515.6 c |
0.0 a 155.0 b 501.7 c |
0.0 a 155.7 b 526.0 c |
0.0 a 158.9 b 528.7 c |
0.0 a 158.4 b 511.3 c |
0.0 a 157.2 b 530.6 c |
NC |
0.0 a 156.0 b 508.9 c |
0.0 a 156.6 b 532.2 c |
NC |
0.0 a 157.2 b 530.7 c |
NC |
NC NC |
density functional | LSDA | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||||
BLYP | 0.0 a 190.5 b 259.0 c |
0.0 a 162.7 b 438.2 c |
0.0 a 162.7 b 438.2 c |
0.0 a 167.5 b 568.8 c |
0.0 a 164.1 b 510.1 c |
0.0 a 163.7 b 509.9 c |
0.0 a 159.5 b 524.8 c |
0.0 a 155.7 b 527.8 c |
0.0 a 529.0 c |
0.0 a 510.4 c |
NC |
NC |
0.0 a 160.8 b 505.3 c |
0.0 a 157.6 b 546.8 c |
0.0 a 156.8 b 517.2 c |
NC |
0.0 a 157.6 b 546.9 c |
NC |
NC |
|||
B1B95 | 0.0 a 203.5 b 154.6 c |
0.0 a 165.2 b 339.9 c |
0.0 a 165.2 b 339.9 c |
0.0 a 173.7 b 468.9 c |
0.0 a 169.9 b 395.7 c |
0.0 a 169.4 b 435.1 c |
0.0 a 165.8 b 415.9 c |
0.0 a 162.7 b 415.0 c |
0.0 a 163.4 b 416.0 c |
0.0 a 169.3 b 397.8 c |
NC |
NC |
0.0 a 166.2 b 397.9 c |
0.0 a 167.6 b 418.2 c |
0.0 a 164.9 b 399.1 c |
NC |
0.0 a 167.6 b 418.1 c |
NC |
NC |
|||
B3LYP | 0.0 a 197.0 b 221.0 c |
0.0 a 166.7 b 423.9 c |
0.0 a 166.7 b 423.9 c |
0.0 a 172.3 b 552.7 c |
0.0 a 167.9 b 488.4 c |
0.0 a 167.6 b 488.5 c |
0.0 a 163.7 b 503.9 c |
0.0 a 160.0 b 506.7 c |
0.0 a 160.9 b 508.3 c |
0.0 a 159.7 b 491.0 c |
0.0 a 522.4 c |
0.0 a 161.7 b 525.0 c |
0.0 a 164.6 b 486.9 c |
0.0 a 162.3 b 525.8 c |
NC |
0.0 a 161.6 b 499.2 c |
0.0 a 161.6 b 526.8 c |
NC |
0.0 a 162.3 b 525.7 c |
NC |
NC |
|
B3LYPultrafine | NC |
0.0 a 488.4 c |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
0.0 a 161.5 b 526.8 c |
NC |
NC |
||||||||
B3PW91 | 0.0 a 202.7 b 179.8 c |
0.0 a 167.6 b 358.3 c |
0.0 a 167.6 b 358.3 c |
0.0 a 173.8 b 489.0 c |
0.0 a 169.5 b 425.3 c |
0.0 a 169.2 b 425.4 c |
0.0 a 165.5 b 437.1 c |
0.0 a 162.0 b 438.5 c |
0.0 a 163.0 b 439.9 c |
0.0 a 425.5 c |
NC |
NC |
0.0 a 165.7 b 421.6 c |
0.0 a 165.3 b 454.1 c |
0.0 a 163.8 b 431.0 c |
NC |
0.0 a 165.3 b 454.1 c |
NC |
NC |
|||
mPW1PW91 | 0.0 a 204.2 b 163.9 c |
0.0 a 167.6 b 338.7 c |
0.0 a 167.6 b 338.7 c |
0.0 a 180.8 b 477.3 c |
0.0 a 169.7 b 406.1 c |
0.0 a 169.5 b 406.3 c |
0.0 a 165.7 b 418.9 c |
0.0 a 168.7 b 425.4 c |
0.0 a 163.6 b 427.0 c |
0.0 a 412.8 c |
NC |
NC |
0.0 a 166.0 b 403.1 c |
0.0 a 172.2 b 441.4 c |
0.0 a 418.6 c |
NC |
0.0 a 172.2 b 447.6 c |
NC |
NC |
|||
M06-2X | NC |
NC |
0.0 a 155.7 b 374.8 c |
NC |
0.0 a 162.8 b 439.7 c |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||
PBEPBE | 0.0 a 238.4 b 197.6 c |
0.0 a 163.2 b 345.0 c |
0.0 a 163.1 b 344.9 c |
0.0 a 169.2 b 481.5 c |
0.0 a 165.7 b 421.5 c |
0.0 a 165.4 b 421.2 c |
0.0 a 160.8 b 433.4 c |
0.0 a 157.7 b 432.5 c |
0.0 a 158.6 b 433.6 c |
0.0 a 158.3 b 418.0 c |
c |
NC |
0.0 a 161.9 b 414.1 c |
0.0 a 160.9 b 447.5 c |
0.0 a 425.3 c |
NC |
0.0 a 160.9 b 447.7 c |
NC |
NC |
|||
PBEPBEultrafine | NC |
0.0 a 421.5 c |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||||
PBE1PBE | NC |
NC |
NC |
NC |
0.0 a 169.6 b 401.1 c |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||
HSEh1PBE | NC |
0.0 a 167.4 b 347.8 c |
NC |
NC |
0.0 a 169.2 b 414.0 c |
NC |
0.0 a 165.0 b 426.9 c |
NC |
NC |
NC |
NC |
NC |
NC |
0.0 a 165.1 b 442.8 c |
NC |
NC |
NC |
NC |
||||
TPSSh | NC |
NC |
NC |
NC |
0.0 a 170.2 b 424.3 c |
NC |
0.0 a 166.0 b 435.9 c |
NC |
NC |
0.0 a 169.3 b 422.6 c |
NC |
NC |
NC |
0.0 a 166.9 b 450.5 c |
NC |
NC |
NC |
NC |
NC |
NC |
||
wB97X-D | NC |
NC |
b c |
NC |
b c |
NC |
b c |
NC |
b c |
NC |
NC |
b c |
b c |
b c |
NC |
NC |
b c |
NC |
NC |
NC |
||
B97D3 | NC |
b c |
NC |
NC |
0.0 a 161.6 b 500.4 c |
NC |
0.0 a 157.1 b 512.5 c |
NC |
b c |
NC |
b c |
b c |
NC |
b c |
NC |
NC |
b c |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 187.5 b 271.5 c |
0.0 a 158.9 b 467.6 c |
0.0 a 158.9 b 467.6 c |
0.0 a 161.6 b 586.2 c |
b c |
0.0 a 174.1 b 464.4 c |
0.0 a 168.3 b 486.7 c |
b c |
0.0 a 168.7 b 452.0 c |
0.0 a 426.7 c |
NC |
0.0 a 485.4 c |
0.0 a 172.9 b 452.7 c |
b c |
c |
NC |
b |
NC |
|||
MP2=FULL | NC |
0.0 a 159.2 b 466.6 c |
b c |
0.0 a 161.8 b 584.5 c |
0.0 a 174.4 b 458.5 c |
0.0 a 174.8 b 457.1 c |
0.0 a 169.0 b 479.4 c |
0.0 a 168.4 b 451.4 c |
0.0 a 169.2 b 447.2 c |
NC |
NC |
NC |
0.0 a 173.4 b 452.0 c |
c |
NC |
NC |
c |
NC |
||||
MP3 | 0.0 a 453.5 c |
|||||||||||||||||||||
MP3=FULL | 0.0 a 152.9 b 446.4 c |
0.0 a 149.5 b 467.3 c |
||||||||||||||||||||
B2PLYP | NC |
NC |
NC |
NC |
0.0 a 168.1 b 482.7 c |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
b c |
NC |
|||||||
B2PLYP=FULL | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||||
Configuration interaction | CID | NC |
b c |
|||||||||||||||||||
CISD | NC |
b 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 | cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 439.0 c |
NC |
NC |
c |
c |
NC |
NC |
NC |
|||||||||||||
Coupled Cluster | CCD | NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||||||||||
CCSD(T) | 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 | cc-pV(T+d)Z | daug-cc-pVDZ | 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 180.7 b 528.7 c |
0.0 a 167.3 b 422.4 c |
0.0 a 173.0 b 547.3 c |
0.0 a 158.2 b 478.9 c |
0.0 a 176.3 b 576.9 c |
0.0 a 176.4 b 573.9 c |
b c |
||
density functional | BLYP | NC |
||||||||
B1B95 | 0.0 a 182.5 b 376.9 c |
0.0 a 177.6 b 299.6 c |
NC |
|||||||
B3LYP | 0.0 a 179.6 b 473.1 c |
0.0 a 174.6 b 411.9 c |
0.0 a 171.5 b 507.8 c |
0.0 a 165.3 b 464.8 c |
0.0 a 175.8 b 517.0 c |
0.0 a 175.8 b 517.1 c |
0.0 a 162.2 b 525.6 c |
|||
B3LYPultrafine | NC |
|||||||||
B3PW91 | NC |
|||||||||
mPW1PW91 | NC |
|||||||||
M06-2X | NC |
|||||||||
PBEPBE | 0.0 a 160.7 b 447.8 c |
|||||||||
PBEPBEultrafine | NC |
|||||||||
PBE1PBE | NC |
|||||||||
HSEh1PBE | NC |
|||||||||
TPSSh | NC |
|||||||||
wB97X-D | NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||
B97D3 | NC |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 169.5 b 520.2 c |
0.0 a 178.1 b 378.3 c |
0.0 a 150.3 b 530.6 c |
0.0 a 164.1 b 425.5 c |
0.0 a 160.0 b 555.7 c |
0.0 a 160.0 b 553.8 c |
b c |
||
MP2=FULL | NC |
|||||||||
B2PLYP | NC |
|||||||||
B2PLYP=FULL | NC |
aug-cc-pVDZ | ||
---|---|---|
Moller Plesset perturbation | MP2FC// MP2FC/6-31G* | 0.0 a |