Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name |
B2F4 | Diboron tetrafluoride |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.11 | 0.01 | 0.21 | 0.01 | 0.21 | |||||||||||
density functional | LSDA | 0.81 | 1.11 | 1.11 | 0.31 | 0.11 | 0.11 | 0.01 | 0.11 | 0.11 | 0.11 | 0.31 | 0.01 | 0.31 | |||
BLYP | 1.01 | 1.01 | 0.41 | 0.01 | 0.11 | 0.11 | 0.31 | ||||||||||
B1B95 | 0.81 | 1.01 | 1.01 | 0.31 | 0.01 | 0.01 | 0.01 | 0.11 | 0.11 | 0.11 | 0.31 | 0.01 | 0.21 | ||||
B3LYP | 0.91 | 0.91 | 0.31 | 0.01 | 0.01 | 0.11 | 0.11 | 0.21 | |||||||||
B3LYPultrafine | 0.01 | ||||||||||||||||
B3PW91 | 0.91 | 0.91 | 0.01 | 0.11 | 0.21 | ||||||||||||
mPW1PW91 | 0.91 | 0.31 | 0.11 | 0.01 | 0.01 | 0.21 | 0.21 | ||||||||||
PBEPBE | 1.01 | 0.01 | 0.01 | 0.11 | |||||||||||||
PBEPBEultrafine | 0.01 | ||||||||||||||||
HSEh1PBE | 1.11 | 0.11 | 0.21 | ||||||||||||||
B97D3 | 0.81 | 0.11 | |||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.81 | 0.81 | 0.31 | 0.21 | 0.21 | 0.01 | 0.11 | |||||||||
MP2=FULL | 0.21 | ||||||||||||||||
MP4 | 0.11 | ||||||||||||||||
Configuration interaction | CID | 0.11 | 0.11 | ||||||||||||||
CISD | 0.11 | ||||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.81 | 0.11 | 0.11 | |||||||||||||
QCISD(T) | 0.11 | 0.21 | |||||||||||||||
Coupled Cluster | CCD | 0.11 | 0.21 | ||||||||||||||
CCSD(T) | 0.11 | 0.11 | 0.21 | ||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 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 | ||
---|---|---|---|---|---|---|---|---|---|---|
density functional | B1B95 | 0.11 | 0.21 | |||||||
B3LYP | 0.81 | |||||||||
Moller Plesset perturbation | MP2 | 0.21 |