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 | |
---|---|---|---|---|
carbon monosulfide anion | CS- | → | HCS | Thioformyl radical |
Bonding changes |
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Bond type H-C gained 1 |
composite | G1 | 1506 |
---|---|---|
G2MP2 | 1512 | |
G4 | 1493 |
STO-3G | 3-21G | 3-21G* | 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-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1547 | 1523 | 1513 | ||||||||||||
density functional | LSDA | 2055 | 1541 | 1559 | 1522 | |||||||||||
BLYP | 1577 | |||||||||||||||
B3LYP | 1530 | |||||||||||||||
B3LYPultrafine | 1514 | |||||||||||||||
M06-2X | 1568 | 1557 | ||||||||||||||
PBE1PBE | 1565 | |||||||||||||||
HSEh1PBE | 1546 | 1565 | 1512 | 1543 | ||||||||||||
TPSSh | 1570 | 1518 | 1574 | 1549 | ||||||||||||
wB97X-D | 1574 | 1566 | 1513 | 1542 | 1529 | 1513 | 1544 | 1517 | ||||||||
B97D3 | 1565 | 1584 | 1522 | 1555 | 1526 | 1542 | 1557 | 1525 | ||||||||
STO-3G | 3-21G | 3-21G* | 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-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1554 | 1525 | 1527 | ||||||||||||
MP3 | ||||||||||||||||
MP3=FULL | 1557 | 1519 | ||||||||||||||
B2PLYP | 1575 | 1547 | ||||||||||||||
STO-3G | 3-21G | 3-21G* | 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-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 | 1528 | ||||||||
density functional | B3LYP | 1536 | ||||||||
PBEPBE | 1535 | |||||||||
Moller Plesset perturbation | MP2 | 1516 |