Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | HOCH2COOH | 79141 | Hydroxyacetic acid | ||
b | C2H4O3 | 289145 | trioxolane124 | ||
c | C2H4O3 | 6669369 | 1,2,3-trioxolane |
composite | G2 | 0.0 a 563.8 c |
---|---|---|
G3 | 0.0 a 563.8 c |
|
CBS-Q | 0.0 a 365.9 b 561.6 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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -2.9 b 82.8 c |
0.0 a 286.6 b 483.3 c |
0.0 a 286.6 b 483.3 c |
0.0 a 370.6 b 576.8 c |
0.0 a 355.6 b 594.6 c |
0.0 a 381.5 b 620.3 c |
0.0 a 390.6 b 630.5 c |
NC NC |
NC NC |
0.0 a 378.7 b 615.4 c |
0.0 a 382.7 b 617.9 c |
0.0 a 386.5 b 625.4 c |
0.0 a 384.3 b 622.0 c |
0.0 a 391.4 b 626.0 c |
0.0 a 385.8 b 623.8 c |
0.0 a 385.9 b 623.8 c |
|
density functional | LSDA | 0.0 a 406.6 c |
0.0 a 521.7 c |
|||||||||||||||
BLYP | 0.0 a 36.7 b 89.2 c |
0.0 a 243.2 b 369.5 c |
0.0 a 243.2 b 369.5 c |
NC NC |
0.0 a 299.0 b 466.6 c |
0.0 a 319.8 b 486.8 c |
0.0 a 338.0 b 507.2 c |
NC NC |
0.0 a 344.5 b 515.6 c |
0.0 a 322.2 b 491.6 c |
0.0 a 325.8 b 491.9 c |
0.0 a 342.1 b 512.7 c |
||||||
B1B95 | 0.0 a 37.2 b 102.5 c |
0.0 a 259.6 b 415.2 c |
0.0 a 259.6 b 415.2 c |
0.0 a 325.7 b 489.5 c |
0.0 a 316.6 b 514.7 c |
0.0 a 303.8 b 514.7 c |
0.0 a 353.6 b 552.7 c |
0.0 a 330.6 b 534.9 c |
0.0 a 359.6 b 563.3 c |
0.0 a 536.5 c |
0.0 a 346.0 b 544.5 c |
0.0 a 351.3 b 551.1 c |
0.0 a 553.2 c |
0.0 a 553.7 c |
||||
B3LYP | 0.0 a 27.6 b 89.5 c |
0.0 a 257.1 b 403.4 c |
0.0 a 257.1 b 403.4 c |
0.0 a 317.0 b 472.3 c |
0.0 a 502.7 c |
0.0 a 335.9 b 524.3 c |
0.0 a 352.4 b 542.9 c |
0.0 a 331.5 b 525.4 c |
0.0 a 358.9 b 552.1 c |
0.0 a 337.4 b 527.2 c |
0.0 a 359.4 b 549.9 c |
0.0 a 341.7 b 529.6 c |
0.0 a 355.2 b 546.6 c |
0.0 a 357.1 b 544.9 c |
0.0 a 358.4 b 550.4 c |
|||
B3LYPultrafine | 0.0 a 502.8 c |
0.0 a 550.4 c |
||||||||||||||||
B3PW91 | 0.0 a 36.1 b 96.7 c |
0.0 a 263.5 b 411.3 c |
0.0 a 263.5 b 411.3 c |
0.0 a 323.2 b 480.3 c |
0.0 a 506.0 c |
0.0 a 339.0 b 528.5 c |
0.0 a 352.1 b 543.5 c |
0.0 a 330.5 b 527.1 c |
0.0 a 359.5 b 555.5 c |
0.0 a 338.8 b 529.1 c |
0.0 a 343.8 b 534.3 c |
0.0 a 352.9 b 545.1 c |
||||||
mPW1PW91 | 0.0 a 32.3 b 95.1 c |
0.0 a 263.5 b 415.9 c |
0.0 a 263.5 b 415.9 c |
0.0 a 325.2 b 486.5 c |
0.0 a 510.4 c |
0.0 a 339.8 b 533.5 c |
0.0 a 353.1 b 548.4 c |
0.0 a 330.0 b 530.8 c |
0.0 a 359.5 b 559.7 c |
0.0 a 339.2 b 533.3 c |
0.0 a 344.7 b 539.6 c |
0.0 a 352.8 b 548.6 c |
0.0 a 548.2 c |
0.0 a 551.3 c |
||||
M06-2X | 0.0 a 257.3 b 428.4 c |
0.0 a 318.8 b 527.0 c |
||||||||||||||||
PBEPBE | 0.0 a 47.5 b 100.0 c |
0.0 a 248.3 b 378.1 c |
0.0 a 248.3 b 378.1 c |
0.0 a 303.0 b 440.3 c |
0.0 a 471.6 c |
0.0 a 323.4 b 493.3 c |
0.0 a 339.1 b 510.7 c |
0.0 a 317.1 b 493.7 c |
0.0 a 345.4 b 521.3 c |
0.0 a 323.4 b 494.8 c |
0.0 a 329.0 b 499.5 c |
0.0 a 340.0 b 513.1 c |
0.0 a 511.9 c |
0.0 a 516.8 c |
||||
PBE1PBE | 0.0 a 315.4 b 508.9 c |
|||||||||||||||||
HSEh1PBE | 0.0 a 263.9 b 415.2 c |
0.0 a 316.9 b 510.0 c |
0.0 a 354.1 b |
0.0 a 353.8 b 548.5 c |
||||||||||||||
TPSSh | 0.0 a 284.7 b |
0.0 a 319.6 b |
0.0 a 305.7 b 489.0 c |
0.0 a 319.5 b |
||||||||||||||
wB97X-D | 0.0 a 276.7 b 429.4 c |
0.0 a 324.2 b 520.2 c |
0.0 a 361.0 b 558.6 c |
0.0 a 367.2 b 568.2 c |
0.0 a 365.4 b 561.8 c |
0.0 a 361.0 b 558.6 c |
0.0 a 360.9 b 558.2 c |
0.0 a 363.4 b 560.9 c |
||||||||||
B97D3 | 0.0 a 262.6 b 395.1 c |
0.0 a 316.2 b 491.4 c |
0.0 a 352.5 b 529.0 c |
0.0 a 358.8 b 538.8 c |
0.0 a 360.8 b 543.5 c |
0.0 a 359.5 b 536.3 c |
0.0 a 354.2 b 532.0 c |
0.0 a 357.6 b 536.0 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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 67.1 b 134.9 c |
0.0 a 280.3 b |
0.0 a 280.3 b |
0.0 a 340.8 b 544.7 c |
NC NC |
NC NC |
NC NC |
NC NC |
0.0 a 362.5 b 571.7 c |
0.0 a 371.4 b 579.3 c |
0.0 a 374.6 b 580.0 c |
0.0 a 580.0 c |
0.0 a 377.4 b 582.1 c |
||||
MP2=FULL | 0.0 a 67.1 b 134.8 c |
0.0 a 280.2 b |
0.0 a 280.2 b |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
0.0 a 365.5 b 574.7 c |
0.0 a 374.8 b 580.6 c |
0.0 a 372.4 b 582.9 c |
0.0 a 582.5 c |
0.0 a 582.2 c |
|||||
MP3 | 0.0 a 329.6 b 534.6 c |
|||||||||||||||||
MP3=FULL | 0.0 a 330.0 b 2733.6 c |
NC NC |
||||||||||||||||
B2PLYP | 0.0 a 323.6 b |
0.0 a 360.5 b |
||||||||||||||||
Configuration interaction | CID | 0.0 a 272.6 b 442.0 c |
0.0 a 272.6 b 442.0 c |
NC NC |
0.0 a 341.9 b 563.8 c |
NC NC |
||||||||||||
CISD | 0.0 a 272.0 b 440.1 c |
0.0 a 272.0 b 440.1 c |
NC NC |
0.0 a 340.8 b 561.7 c |
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 | 0.0 a 258.4 b 403.5 c |
0.0 a 258.4 b 403.5 c |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
0.0 a 351.7 b 557.1 c |
0.0 a 359.7 b 560.5 c |
0.0 a 561.7 c |
||||||
QCISD(T) | 0.0 a 545.6 c |
|||||||||||||||||
Coupled Cluster | CCD | 0.0 a 258.2 b 409.4 c |
0.0 a 258.2 b 409.4 c |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
0.0 a 352.5 b 562.5 c |
0.0 a 358.6 b 564.4 c |
0.0 a 569.7 c |
0.0 a 568.6 c |
|||||
CCSD | 0.0 a 559.6 c |
|||||||||||||||||
CCSD(T) | 0.0 a 545.5 c |
|||||||||||||||||
CCSD(T)=FULL | 0.0 a -11450.9 c |
0.0 a 546.4 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 | 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 | NC NC |
NC NC |
NC NC |
NC NC |
0.0 a 357.6 b 550.4 c |
0.0 a 357.6 b 550.3 c |
0.0 a 387.9 b 626.1 c |
||
density functional | B3LYP | NC NC |
0.0 a 304.5 b 493.0 c |
NC NC |
NC NC |
0.0 a 311.6 b 459.8 c |
0.0 a 311.8 b 460.2 c |
0.0 a 360.0 b 552.2 c |
||
PBEPBE | 0.0 a 344.5 b 518.4 c |
|||||||||
Moller Plesset perturbation | MP2 | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
0.0 a 373.7 b 584.2 c |