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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 |
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a | C6H5CHCH2 | 100425 | Styrene | ![]() |
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b | C8H8 | 277101 | cubane | ![]() |
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c | C8H8 | 629209 | cyclooctatetraene | ![]() |
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 158.6 b 197.2 c |
0.0 a 466.4 b 170.2 c |
0.0 a 466.4 b 170.2 c |
0.0 a 594.1 b 174.4 c |
0.0 a 507.4 b 161.6 c |
0.0 a 508.5 b 161.7 c |
0.0 a 527.0 b 159.5 c |
0.0 a 519.3 b 156.4 c |
0.0 a 521.6 b 157.5 c |
0.0 a 507.7 b 155.5 c |
0.0 a 532.0 b 156.2 c |
0.0 a 534.6 b 159.4 c |
0.0 a 517.3 b 158.9 c |
0.0 a 536.6 b 157.7 c |
0.0 a 514.9 b 156.3 c |
0.0 a 538.2 b 157.1 c |
0.0 a 536.7 b 157.7 c |
NC NC |
density functional | BLYP | 0.0 a 265.6 b 190.1 c |
0.0 a 444.1 b 162.4 c |
0.0 a 444.1 b 162.4 c |
0.0 a 574.1 b 167.3 c |
0.0 a 515.8 b 163.9 c |
0.0 a 515.6 b 163.5 c |
0.0 a 530.4 b 159.3 c |
0.0 a 533.7 b 155.8 c |
0.0 a 534.8 b |
0.0 a 516.1 b |
0.0 a 510.8 b 160.5 c |
0.0 a 552.4 b 157.7 c |
0.0 a 522.5 b 156.3 c |
0.0 a 552.6 b 157.7 c |
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B1B95 | 0.0 a 161.5 b 203.3 c |
0.0 a 346.1 b 165.1 c |
0.0 a 346.1 b 165.1 c |
0.0 a 474.7 b 173.7 c |
0.0 a 401.9 b 170.0 c |
0.0 a 441.3 b 169.6 c |
0.0 a 422.1 b 165.9 c |
0.0 a 421.3 b 162.9 c |
0.0 a 422.2 b 163.7 c |
0.0 a 403.9 b 169.4 c |
0.0 a 404.0 b 166.2 c |
0.0 a 424.2 b 167.8 c |
0.0 a 404.9 b 164.7 c |
0.0 a 424.2 b 167.8 c |
|||||
B3LYP | 0.0 a 227.8 b 196.7 c |
0.0 a 429.8 b 166.6 c |
0.0 a 429.8 b 166.6 c |
0.0 a 558.3 b 172.3 c |
0.0 a 494.4 b 167.9 c |
0.0 a 494.5 b 167.6 c |
0.0 a 509.8 b 163.7 c |
0.0 a 512.6 b 160.2 c |
0.0 a 514.2 b 161.0 c |
0.0 a 497.0 b 159.7 c |
0.0 a 528.3 b |
0.0 a 530.9 b 161.9 c |
0.0 a 492.6 b 164.6 c |
0.0 a 531.6 b 162.5 c |
0.0 a 504.7 b 161.3 c |
0.0 a 532.7 b 161.8 c |
0.0 a 531.6 b 162.5 c |
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B3LYPultrafine | 0.0 a 494.4 b |
0.0 a 532.5 b 161.6 c |
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B3PW91 | 0.0 a 186.6 b 202.4 c |
0.0 a 364.5 b 167.5 c |
0.0 a 364.5 b 167.5 c |
0.0 a 494.7 b 173.9 c |
0.0 a 431.5 b 169.6 c |
0.0 a 431.6 b 169.3 c |
0.0 a 443.2 b 165.6 c |
0.0 a 444.7 b 162.2 c |
0.0 a 446.1 b 163.3 c |
0.0 a 431.6 b |
0.0 a 427.5 b 165.6 c |
0.0 a 460.2 b 165.5 c |
0.0 a 436.8 b 163.5 c |
0.0 a 460.2 b 165.5 c |
|||||
mPW1PW91 | 0.0 a 170.7 b 204.0 c |
0.0 a 344.9 b 167.5 c |
0.0 a 344.9 b 167.5 c |
0.0 a 483.1 b 180.9 c |
0.0 a 412.3 b 169.8 c |
0.0 a 412.5 b 169.7 c |
0.0 a 425.0 b 165.8 c |
0.0 a 431.7 b 169.0 c |
0.0 a 433.2 b 163.8 c |
0.0 a 418.9 b |
0.0 a 409.1 b 166.0 c |
0.0 a 447.5 b 172.4 c |
0.0 a 424.3 b |
0.0 a 453.7 b 172.4 c |
|||||
M06-2X | 0.0 a 380.6 b 155.4 c |
0.0 a 445.7 b 162.8 c |
|||||||||||||||||
PBEPBE | 0.0 a 204.3 b 197.7 c |
0.0 a 351.1 b 162.9 c |
0.0 a 351.1 b 162.8 c |
0.0 a 487.0 b 169.0 c |
0.0 a 427.4 b 165.6 c |
0.0 a 427.2 b 165.2 c |
0.0 a 439.3 b 160.7 c |
0.0 a 438.5 b 157.7 c |
0.0 a 439.6 b 158.5 c |
0.0 a 424.0 b 158.2 c |
0.0 a 419.9 b 161.6 c |
0.0 a 453.4 b 160.8 c |
0.0 a 430.8 b |
0.0 a 453.7 b 160.8 c |
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PBEPBEultrafine | 0.0 a 427.4 b |
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PBE1PBE | 0.0 a 407.3 b 169.7 c |
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HSEh1PBE | 0.0 a 354.0 b 167.4 c |
0.0 a 420.2 b 169.3 c |
0.0 a 432.9 b 165.1 c |
0.0 a 448.7 b 165.2 c |
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TPSSh | 0.0 a 430.4 b 170.2 c |
0.0 a 441.9 b 166.0 c |
0.0 a 428.7 b 169.3 c |
0.0 a 456.4 b 166.9 c |
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wB97X-D | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
0.0 a 439.5 b 158.1 c |
|||||||||||
B97D3 | NC NC |
0.0 a 506.5 b 161.5 c |
0.0 a 518.6 b 157.1 c |
NC NC |
NC NC |
0.0 a 536.9 b 156.9 c |
NC NC |
0.0 a 537.6 b 155.9 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 278.5 b 187.4 c |
0.0 a 473.1 b 159.1 c |
0.0 a 473.1 b 159.1 c |
0.0 a 590.8 b 162.2 c |
0.0 a 472.3 b 174.5 c |
0.0 a 470.7 b 174.3 c |
0.0 a 492.9 b 168.5 c |
NC NC |
0.0 a 458.4 b 168.9 c |
0.0 a 432.7 b |
0.0 a 489.4 b |
0.0 a 458.7 b 172.7 c |
NC NC |
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MP2=FULL | 0.0 a 472.1 b 159.3 c |
NC NC |
0.0 a 589.1 b 162.5 c |
0.0 a 464.9 b 174.6 c |
0.0 a 463.5 b 174.9 c |
0.0 a 485.9 b 169.2 c |
0.0 a 457.7 b 168.7 c |
0.0 a 453.6 b 169.4 c |
0.0 a 458.0 b 173.2 c |
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MP3 | 0.0 a 459.9 b |
||||||||||||||||||
MP3=FULL | 0.0 a 452.8 b 153.2 c |
0.0 a 473.8 b 149.8 c |
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B2PLYP | 0.0 a 488.8 b 168.3 c |
NC NC |
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Configuration interaction | CID | NC NC |
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CISD | NC NC |
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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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 444.7 b |
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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 | cc-pV(T+d)Z | 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 534.6 b 180.6 c |
0.0 a 428.5 b 167.2 c |
0.0 a 553.1 b 173.2 c |
0.0 a 485.1 b 158.6 c |
0.0 a 582.8 b 176.6 c |
0.0 a 579.8 b 176.7 c |
NC NC |
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density functional | B1B95 | 0.0 a 382.6 b 181.6 c |
0.0 a 305.5 b 176.7 c |
|||||||
B3LYP | 0.0 a 478.5 b 178.8 c |
0.0 a 417.5 b 173.7 c |
0.0 a 513.3 b 171.0 c |
0.0 a 470.5 b 164.9 c |
0.0 a 522.6 b 175.5 c |
0.0 a 522.6 b 175.5 c |
0.0 a 531.5 b 162.4 c |
|||
PBEPBE | 0.0 a 453.7 b 160.7 c |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 526.0 b 169.4 c |
0.0 a 384.5 b 177.6 c |
0.0 a 534.1 b 149.6 c |
0.0 a 431.2 b 163.3 c |
0.0 a 561.4 b 160.4 c |
0.0 a 559.5 b 160.3 c |
NC NC |