Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Name | Species | Species | Name | |
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pyrrolide anion | C4H4N- | → | C4H5N | 2H-pyrrole |
Bonding changes |
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Bond type C-C changed by +1 Bond type C=C changed by -1 Bond type C-N changed by -1 Bond type H-C changed by +1 Bond type C=N gained 1 |
composite | G3B3 |
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3-21G | 3-21G* | 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-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1520 | 1477 | |||||||||||
density functional | BLYP | 1498 | ||||||||||||
B3LYP | 1498 | 1436 | ||||||||||||
M06-2X | 1481 | |||||||||||||
TPSSh | 1497 | 1446 | 1500 | 1463 | ||||||||||
wB97X-D | 1498 | 1496 | 1445 | 1469 | 1452 | 1445 | 1462 | 1446 | ||||||
B97D3 | 1512 | 1507 | 1449 | 1478 | 1447 | 1458 | 1468 | 1448 | ||||||
3-21G | 3-21G* | 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-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1475 | 1444 | |||||||||||
MP3 | ||||||||||||||
MP3=FULL | 1503 | |||||||||||||
3-21G | 3-21G* | 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-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 | 1485 | ||||||||
density functional | B3LYP | 1446 | ||||||||
PBEPBE | 1434 | |||||||||
Moller Plesset perturbation | MP2 | 1422 |