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 |
B4H10 | Tetraborane(10) |
B2H6 | Diborane |
B2H6+ | Diborane cation |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 5.22 | 5.42 | 5.42 | 5.42 | 5.22 | 5.22 | 5.22 | 4.82 | 5.02 | 5.12 | 0.91 | 5.12 | 5.02 | 5.12 | 5.12 | 5.02 | 5.12 | 5.12 | 1.01 | 5.12 |
density functional | LSDA | 2.02 | 1.92 | 1.92 | 1.92 | 1.92 | 2.02 | 2.02 | 1.82 | 1.92 | 2.02 | 1.51 | 1.92 | 1.82 | 1.92 | 1.82 | 1.92 | 1.41 | 1.51 | ||
BLYP | 3.72 | 3.82 | 3.82 | 3.92 | 3.82 | 3.92 | 3.92 | 3.62 | 3.82 | 3.92 | 0.61 | 3.82 | 3.62 | 3.82 | 0.71 | 3.82 | 0.71 | 0.51 | |||
B1B95 | 2.92 | 3.02 | 3.02 | 3.12 | 2.92 | 2.92 | 3.02 | 2.82 | 2.92 | 3.02 | 0.11 | 2.92 | 2.82 | 3.02 | 3.32 | 2.92 | 0.01 | 0.11 | |||
B3LYP | 3.62 | 3.72 | 3.72 | 3.82 | 3.72 | 3.82 | 3.82 | 3.62 | 3.72 | 3.82 | 0.41 | 3.72 | 3.62 | 3.72 | 3.82 | 3.72 | 3.72 | 3.72 | 0.41 | 0.41 | |
B3LYPultrafine | 3.72 | 3.72 | 3.82 | 3.92 | 3.62 | 0.51 | 0.41 | 3.72 | 3.62 | 3.72 | 3.72 | 3.72 | 0.41 | 0.41 | |||||||
B3PW91 | 3.02 | 3.02 | 3.02 | 3.12 | 3.12 | 3.12 | 3.12 | 2.92 | 3.02 | 3.12 | 0.21 | 3.02 | 2.92 | 3.02 | 0.11 | 0.21 | 0.11 | 0.21 | |||
mPW1PW91 | 2.92 | 3.02 | 3.02 | 3.12 | 3.02 | 3.12 | 3.12 | 2.82 | 3.02 | 3.12 | 0.31 | 3.02 | 2.92 | 3.02 | 2.92 | 3.02 | 0.21 | 0.31 | |||
M06-2X | 3.42 | 3.22 | 3.22 | 3.42 | 3.52 | 3.32 | 3.32 | 3.02 | 3.12 | 3.32 | 0.11 | 3.12 | 3.02 | 3.22 | 3.12 | 3.22 | 0.21 | 0.01 | |||
PBEPBE | 2.62 | 2.62 | 2.62 | 2.72 | 2.62 | 2.72 | 2.72 | 2.42 | 2.62 | 2.72 | 0.41 | 2.52 | 2.52 | 2.62 | 2.52 | 2.62 | 0.31 | 0.41 | |||
PBEPBEultrafine | 2.62 | 2.62 | 2.72 | 2.72 | 2.42 | 0.21 | 0.41 | 2.52 | 2.52 | 2.62 | 2.52 | 2.62 | 0.31 | 0.41 | |||||||
PBE1PBE | 2.82 | 2.82 | 2.82 | 2.92 | 2.82 | 2.82 | 2.92 | 2.62 | 2.82 | 2.92 | 0.51 | 2.82 | 2.72 | 2.82 | 2.72 | 2.82 | 0.41 | 0.51 | |||
HSEh1PBE | 2.82 | 2.82 | 2.82 | 2.92 | 2.82 | 2.92 | 2.92 | 2.62 | 2.82 | 2.92 | 0.41 | 2.82 | 2.72 | 2.82 | 2.72 | 2.82 | 0.31 | 0.51 | |||
TPSSh | 1.41 | 3.62 | 3.62 | 3.82 | 3.62 | 3.72 | 3.72 | 3.42 | 0.61 | 0.81 | 0.61 | 3.52 | 3.42 | 3.52 | 0.51 | 3.52 | 3.52 | 0.51 | 0.71 | 0.51 | |
wB97X-D | 0.61 | 0.01 | 0.01 | 0.41 | 0.11 | 0.11 | 0.11 | 0.11 | 0.01 | 0.11 | 0.11 | 0.11 | 0.01 | 0.11 | 0.11 | 0.01 | 0.11 | 0.11 | 0.11 | 0.11 | |
B97D3 | 1.01 | 0.51 | 0.51 | 1.01 | 0.51 | 0.61 | 0.51 | 0.41 | 0.41 | 0.51 | 3.12 | 0.31 | 0.41 | 0.31 | 0.31 | 0.41 | 0.31 | 0.31 | 0.41 | 0.31 | |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 4.12 | 3.72 | 3.72 | 3.82 | 3.02 | 3.52 | 3.52 | 2.82 | 3.42 | 3.22 | 0.21 | 3.42 | 3.42 | 3.22 | 3.22 | 3.52 | 3.22 | 3.22 | 0.71 | 0.31 |
MP2=FULL | 4.12 | 3.72 | 3.72 | 3.82 | 2.92 | 3.42 | 3.42 | 2.72 | 3.32 | 2.82 | 0.01 | 3.42 | 3.32 | 3.22 | 3.02 | 3.42 | 3.12 | 3.02 | 0.71 | 0.21 | |
MP3 | 3.32 | 4.02 | 0.21 | 3.92 | 3.82 | 3.72 | 0.81 | 0.31 | |||||||||||||
MP3=FULL | 0.81 | 0.81 | 1.21 | 3.22 | 0.71 | 3.92 | 0.31 | 0.61 | 0.11 | 0.01 | 3.92 | 3.82 | 3.62 | 0.81 | 0.21 | 0.81 | 0.21 | ||||
MP4 | 3.72 | 3.22 | 3.82 | 0.31 | 3.82 | 3.72 | 3.52 | 3.92 | 3.52 | 0.91 | 0.41 | ||||||||||
MP4=FULL | 3.72 | 3.02 | 3.62 | 0.11 | 3.72 | 3.42 | 3.82 | 3.32 | 0.91 | 0.21 | |||||||||||
B2PLYP | 3.92 | 3.82 | 3.82 | 4.02 | 3.62 | 3.82 | 3.82 | 3.42 | 3.72 | 3.72 | 0.41 | 3.72 | 3.62 | 3.72 | 3.72 | 3.72 | 0.61 | 0.41 | |||
B2PLYP=FULL | 3.92 | 3.82 | 3.82 | 3.92 | 3.62 | 3.82 | 3.82 | 3.42 | 3.72 | 3.62 | 0.41 | 3.72 | 3.62 | 3.62 | 3.72 | 3.62 | 0.61 | 0.41 | |||
B2PLYP=FULLultrafine | 1.41 | 0.91 | 0.91 | 1.31 | 0.51 | 0.61 | 0.61 | 0.31 | 0.51 | 0.41 | 0.41 | 0.51 | 0.51 | 0.41 | 0.51 | 0.41 | 0.61 | 0.41 | |||
Configuration interaction | CID | 4.02 | 4.02 | 4.12 | 3.72 | 3.52 | 0.31 | 0.81 | 0.41 | 0.81 | |||||||||||
CISD | 4.12 | 4.12 | 4.22 | 3.82 | 3.52 | 0.41 | 0.81 | 0.41 | 0.91 | 0.41 | |||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 3.82 | 3.82 | 3.92 | 3.42 | 4.12 | 4.12 | 3.12 | 4.02 | 3.82 | 0.31 | 4.02 | 4.02 | 3.82 | 0.91 | 3.82 | 0.91 | ||||
QCISD(T) | 3.32 | 0.11 | 0.31 | 3.82 | 3.82 | 3.62 | 4.02 | 3.62 | 0.91 | 0.41 | |||||||||||
QCISD(T)=FULL | 3.22 | 3.82 | 0.11 | 3.82 | 3.52 | 0.11 | 3.92 | 3.52 | 0.01 | 0.91 | 0.21 | ||||||||||
QCISD(TQ) | 0.11 | 0.91 | 0.31 | 0.81 | 0.41 | 0.91 | 0.91 | ||||||||||||||
QCISD(TQ)=FULL | 0.01 | 0.71 | 0.11 | 0.81 | 0.21 | 0.91 | |||||||||||||||
Coupled Cluster | CCD | 3.72 | 3.72 | 3.82 | 3.32 | 4.02 | 4.02 | 3.12 | 3.92 | 3.82 | 3.92 | 3.92 | 3.72 | 4.02 | 3.72 | 0.81 | 0.31 | ||||
CCSD | 3.42 | 3.82 | 0.31 | 4.02 | 3.92 | 3.82 | 0.31 | 4.12 | 0.41 | 0.91 | |||||||||||
CCSD=FULL | 3.32 | 3.32 | 0.11 | 3.92 | 3.92 | 0.21 | 0.11 | 4.02 | 0.31 | 0.91 | 0.31 | ||||||||||
CCSD(T) | 0.91 | 0.91 | 1.31 | 3.32 | 0.91 | 0.81 | 0.21 | 0.81 | 0.51 | 0.31 | 3.82 | 3.82 | 3.62 | 0.21 | 4.02 | 3.62 | 0.21 | 0.91 | 0.41 | ||
CCSD(T)=FULL | 3.22 | 0.11 | 3.82 | 3.82 | 3.52 | 0.11 | 3.92 | 3.52 | 0.01 | 0.91 | 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) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 5.82 | 5.62 | 5.72 | 5.32 | 5.52 | 5.52 | 4.52 | ||
density functional | LSDA | 1.51 | ||||||||
BLYP | 0.51 | |||||||||
B1B95 | 1.91 | 1.71 | 0.11 | |||||||
B3LYP | 4.82 | 4.62 | 4.32 | 4.22 | 4.22 | 4.22 | 3.72 | |||
B3LYPultrafine | 0.41 | |||||||||
B3PW91 | 0.21 | |||||||||
mPW1PW91 | 0.31 | |||||||||
M06-2X | 0.01 | |||||||||
PBEPBE | 3.22 | |||||||||
PBEPBEultrafine | 0.41 | |||||||||
PBE1PBE | 0.51 | |||||||||
HSEh1PBE | 0.51 | |||||||||
TPSSh | 0.51 | |||||||||
wB97X-D | 1.91 | 1.71 | 1.01 | 0.61 | 0.81 | 0.81 | 0.11 | |||
B97D3 | 0.31 | |||||||||
Moller Plesset perturbation | MP2 | 4.62 | 3.82 | 4.12 | 3.32 | 4.42 | 4.42 | 3.52 | ||
MP2=FULL | 0.31 | |||||||||
MP3 | 0.31 | |||||||||
MP3=FULL | 0.31 | |||||||||
MP4 | 0.41 | |||||||||
MP4=FULL | 0.31 | |||||||||
B2PLYP | 0.41 | |||||||||
B2PLYP=FULL | 0.41 | |||||||||
B2PLYP=FULLultrafine | 0.41 | |||||||||
Configuration interaction | CID | 0.41 | ||||||||
CISD | 0.51 | |||||||||
Quadratic configuration interaction | QCISD | 0.41 | ||||||||
QCISD(T) | 0.41 | |||||||||
QCISD(T)=FULL | 0.41 | |||||||||
QCISD(TQ) | 0.41 | |||||||||
QCISD(TQ)=FULL | 0.41 | |||||||||
Coupled Cluster | CCD | 0.31 | ||||||||
CCSD | 0.41 | |||||||||
CCSD=FULL | 0.41 | |||||||||
CCSD(T) | 0.41 | |||||||||
CCSD(T)=FULL | 0.41 |