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 |
BF3- | Borane, trifluoro- anion |
BF3 | Borane, trifluoro- |
BF3+ | boron trifluoride cation |
BHF2 | Difluoroborane |
B2F4 | Diboron tetrafluoride |
BClF2 | Chlorodifluoroborane |
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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.73 | 0.83 | 1.03 | 0.83 | 0.73 | 0.73 | 0.63 | 0.83 | 0.83 | 0.74 | 0.73 | 0.01 | 0.73 | 0.64 | 0.64 | 0.22 | 0.63 | 0.73 | 0.01 | 0.01 | 0.01 | 0.33 | |
density functional | LSDA | 1.03 | 1.63 | 1.63 | 0.73 | 0.23 | 0.23 | 0.33 | 0.23 | 0.43 | 0.33 | 0.01 | 0.01 | 0.01 | 0.63 | 0.33 | 0.01 | 0.73 | 0.01 | 0.01 | 0.01 | 0.01 | ||
BLYP | 2.03 | 1.34 | 1.44 | 0.74 | 0.83 | 0.74 | 0.63 | 0.74 | 0.74 | 0.73 | 0.82 | 0.01 | 0.72 | 0.74 | 0.63 | 0.01 | 0.63 | 0.72 | 0.01 | 0.01 | 0.01 | |||
B1B95 | 1.84 | 1.44 | 1.44 | 0.64 | 0.64 | 0.64 | 0.54 | 0.64 | 0.74 | 0.64 | 0.72 | 0.01 | 0.72 | 0.74 | 0.54 | 0.01 | 0.64 | 0.72 | 0.01 | 0.01 | 0.01 | |||
B3LYP | 1.93 | 1.24 | 1.34 | 0.64 | 0.64 | 0.64 | 0.63 | 0.64 | 1.31 | 0.74 | 0.63 | 0.01 | 0.63 | 0.74 | 0.63 | 0.01 | 0.63 | 0.63 | 0.01 | 0.01 | 0.01 | |||
B3LYPultrafine | 0.01 | 0.22 | 0.01 | 0.01 | 0.64 | 0.92 | 0.72 | 0.92 | 0.01 | 0.92 | 0.72 | 0.01 | 0.72 | 0.82 | 0.63 | 0.01 | 0.62 | 0.63 | 0.01 | 0.01 | 0.01 | |||
B3PW91 | 3.21 | 1.24 | 1.34 | 0.63 | 0.64 | 0.73 | 0.63 | 0.64 | 1.21 | 0.83 | 0.72 | 0.01 | 0.72 | 0.74 | 0.63 | 0.01 | 0.63 | 0.72 | 0.01 | 0.01 | 0.01 | |||
mPW1PW91 | 3.21 | 1.24 | 1.01 | 0.64 | 0.73 | 0.73 | 0.54 | 0.64 | 0.73 | 0.74 | 0.72 | 0.01 | 0.72 | 0.64 | 0.63 | 0.01 | 0.64 | 0.72 | 0.01 | 0.01 | 0.01 | |||
M06-2X | 2.42 | 0.12 | 1.13 | 0.52 | 0.93 | 1.12 | 0.92 | 1.02 | 1.02 | 1.12 | 1.21 | 0.01 | 0.92 | 0.92 | 0.82 | 0.01 | 0.72 | 0.82 | 0.01 | |||||
PBEPBE | 3.41 | 1.34 | 0.82 | 0.61 | 0.74 | 0.74 | 0.63 | 0.83 | 0.83 | 0.74 | 1.11 | 0.01 | 0.82 | 0.73 | 0.63 | 0.01 | 0.81 | 0.63 | 0.01 | 0.01 | 0.01 | |||
PBEPBEultrafine | 0.01 | 0.22 | 0.01 | 0.01 | 0.74 | 0.92 | 0.82 | 0.92 | 0.01 | 0.92 | 0.82 | 0.01 | 0.82 | 0.82 | 0.82 | 0.01 | 0.52 | 0.82 | 0.01 | 0.01 | 0.01 | |||
PBE1PBE | 2.32 | 0.72 | 0.72 | 0.42 | 0.73 | 0.92 | 0.82 | 0.92 | 0.92 | 1.02 | 0.72 | 0.01 | 0.72 | 0.72 | 0.72 | 0.01 | 0.52 | 0.72 | 0.01 | 0.01 | 0.01 | |||
HSEh1PBE | 2.32 | 1.44 | 0.72 | 0.42 | 0.73 | 0.92 | 0.64 | 0.92 | 0.92 | 0.92 | 0.72 | 0.01 | 0.72 | 0.72 | 0.64 | 0.01 | 0.52 | 0.72 | 0.01 | 0.01 | 0.01 | |||
TPSSh | 3.31 | 0.31 | 1.01 | 0.51 | 0.73 | 1.21 | 0.63 | 1.21 | 1.21 | 0.73 | 1.01 | 1.01 | 1.01 | 0.63 | 0.71 | 1.01 | ||||||||
wB97X-D | 3.11 | 0.21 | 0.63 | 0.51 | 0.83 | 1.31 | 0.63 | 1.31 | 0.73 | 1.41 | 1.11 | 0.63 | 0.63 | 0.63 | 0.91 | 0.63 | ||||||||
B97D3 | 3.61 | 0.13 | 0.91 | 0.71 | 0.93 | 1.41 | 0.73 | 1.41 | 0.83 | 1.41 | 0.73 | 0.73 | 1.11 | 0.94 | 0.91 | 0.64 | ||||||||
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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 3.21 | 1.14 | 1.24 | 0.53 | 0.64 | 0.53 | 0.44 | 0.83 | 0.74 | 1.02 | 0.82 | 0.01 | 0.63 | 0.54 | 0.54 | 0.01 | 0.43 | 0.72 | 0.01 | 0.01 | 0.01 | ||
MP2=FULL | 2.22 | 0.73 | 0.72 | 0.32 | 0.44 | 0.53 | 0.43 | 0.83 | 1.31 | 1.12 | 0.82 | 0.01 | 0.72 | 0.63 | 0.72 | 0.01 | 0.43 | 0.62 | 0.01 | 0.01 | 0.01 | |||
MP3 | 0.01 | 0.01 | 0.01 | 0.01 | 0.02 | 0.01 | 0.32 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | ||||
MP3=FULL | 0.12 | 0.22 | ||||||||||||||||||||||
MP4 | 0.01 | 0.01 | 0.01 | 0.01 | 0.13 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.02 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | |||
MP4=FULL | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | |||
B2PLYP | 3.31 | 0.21 | 1.01 | 0.51 | 0.73 | 1.11 | 0.91 | 1.31 | 1.31 | 1.31 | 1.01 | 1.01 | 1.01 | 0.72 | 0.71 | 1.01 | ||||||||
B2PLYP=FULL | 3.31 | 0.21 | 1.01 | 0.51 | 1.11 | 1.11 | 0.91 | 1.31 | 1.31 | 1.41 | 1.01 | 1.01 | 1.01 | 1.01 | 0.71 | 0.91 | ||||||||
B2PLYP=FULLultrafine | 3.31 | 0.21 | 1.01 | 0.51 | 1.11 | 1.11 | 0.91 | 1.31 | 1.31 | 1.41 | 1.01 | 1.01 | 1.01 | 1.01 | 0.71 | 0.91 | 0.91 | |||||||
Configuration interaction | CID | 0.01 | 0.12 | 0.62 | 0.32 | 0.54 | 0.01 | 0.01 | 0.73 | 0.01 | 0.01 | 0.82 | 0.01 | 0.01 | 0.72 | 0.72 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | |||
CISD | 0.01 | 0.12 | 0.72 | 0.32 | 0.54 | 0.01 | 0.01 | 0.92 | 0.01 | 0.01 | 0.82 | 0.01 | 0.01 | 0.72 | 0.72 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | ||||
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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.01 | 1.14 | 0.72 | 0.32 | 0.44 | 0.81 | 0.52 | 0.64 | 0.73 | 0.92 | 0.72 | 0.01 | 0.62 | 0.53 | 0.62 | 0.01 | 0.32 | 0.62 | 0.01 | 0.01 | |||
QCISD(T) | 0.01 | 0.01 | 0.01 | 0.01 | 0.44 | 0.01 | 0.01 | 0.73 | 0.01 | 0.01 | 0.82 | 0.01 | 0.62 | 0.62 | 0.72 | 0.01 | 0.32 | 0.62 | 0.01 | 0.01 | 0.01 | |||
QCISD(T)=FULL | 0.81 | 0.61 | 1.11 | 0.81 | 0.91 | 0.31 | 0.81 | |||||||||||||||||
QCISD(TQ) | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | |||||
Coupled Cluster | CCD | 0.01 | 0.22 | 0.72 | 0.32 | 0.44 | 0.62 | 0.52 | 0.73 | 0.82 | 0.92 | 0.82 | 0.01 | 0.62 | 0.53 | 0.72 | 0.01 | 0.32 | 0.62 | 0.01 | 0.01 | |||
CCSD | 0.01 | 0.01 | 0.01 | 0.01 | 0.53 | 0.62 | 0.52 | 0.82 | 0.82 | 0.92 | 0.72 | 0.01 | 0.62 | 0.62 | 0.62 | 0.01 | 0.32 | 0.62 | 0.01 | 0.01 | ||||
CCSD=FULL | 0.01 | 0.01 | 0.01 | 0.01 | 0.62 | 0.01 | 0.01 | 0.01 | 0.01 | 1.02 | 0.72 | 0.01 | 0.62 | 0.62 | 0.62 | 0.01 | 0.32 | 0.52 | 0.01 | 0.01 | ||||
CCSD(T) | 0.01 | 0.01 | 0.01 | 0.01 | 0.44 | 0.44 | 0.52 | 0.73 | 0.82 | 0.92 | 0.82 | 0.01 | 0.62 | 0.62 | 0.72 | 0.01 | 0.32 | 0.72 | 0.01 | 0.01 | 0.01 | |||
CCSD(T)=FULL | 0.01 | 0.01 | 0.01 | 0.01 | 0.52 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.72 | 0.01 | 0.62 | 0.62 | 0.62 | 0.01 | 0.22 | 0.62 | 0.01 | 0.01 | 0.01 | |||
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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.83 | 0.73 | 0.93 | 0.73 | 0.83 | 0.83 | 0.63 | ||
density functional | LSDA | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | |||
BLYP | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.91 | |||
B1B95 | 0.33 | 0.23 | 0.01 | 0.01 | 0.01 | 0.01 | 0.91 | |||
B3LYP | 0.63 | 0.73 | 0.73 | 0.63 | 0.53 | 0.53 | 0.94 | |||
B3LYPultrafine | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.91 | |||
B3PW91 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.91 | |||
mPW1PW91 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.91 | |||
M06-2X | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 1.11 | |||
PBEPBE | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.63 | |||
PBEPBEultrafine | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.91 | |||
PBE1PBE | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.91 | |||
HSEh1PBE | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.91 | |||
TPSSh | 0.91 | |||||||||
wB97X-D | 0.81 | 1.21 | 0.61 | 1.01 | 0.61 | 0.51 | 1.01 | |||
B97D3 | 1.11 | |||||||||
Moller Plesset perturbation | MP2 | 0.63 | 0.54 | 0.73 | 0.53 | 0.63 | 0.63 | 0.63 | ||
MP2=FULL | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 1.01 | |||
MP3 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | ||||
MP4 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | ||||
MP4=FULL | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | ||||
B2PLYP | 0.91 | |||||||||
B2PLYP=FULL | 0.91 | |||||||||
B2PLYP=FULLultrafine | 0.91 | |||||||||
Configuration interaction | CID | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.81 | ||
CISD | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.81 | |||
Quadratic configuration interaction | QCISD | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.81 | ||
QCISD(T) | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.81 | |||
QCISD(T)=FULL | 0.91 | |||||||||
QCISD(TQ) | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | ||||
Coupled Cluster | CCD | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.81 | ||
CCSD | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.81 | |||
CCSD=FULL | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.81 | |||
CCSD(T) | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.81 | |||
CCSD(T)=FULL | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.91 |