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 |
CH3Br | methyl bromide |
CH2Br2 | dibromomethane |
C2H5Br | Ethyl bromide |
CH2BrCl | Methane, bromochloro- |
CHBr3 | bromoform |
CH2BrF | Methane, bromofluoro- |
CHFClBr | fluorochlorobromomethane |
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 | 1.56 | 0.97 | 0.77 | 0.97 | 1.07 | 1.17 | 1.24 | 0.97 | 1.07 | 0.67 | 0.96 | 1.07 | 1.07 | 1.07 | 1.05 | 0.87 | 0.97 | 1.05 | 0.85 | 0.97 |
ROHF | 0.41 | 0.21 | 0.81 | 0.01 | 0.11 | 0.11 | 0.21 | 0.01 | 0.01 | 0.11 | 0.01 | 0.01 | 0.01 | 0.21 | 0.01 | 0.01 | 0.21 | 0.01 | |||
density functional | LSDA | 0.52 | 0.94 | 1.05 | 1.22 | 2.13 | 1.66 | 1.16 | 1.73 | 1.46 | 1.06 | 2.31 | 1.92 | 1.56 | 1.46 | 1.16 | 1.73 | ||||
BLYP | 1.76 | 1.67 | 1.57 | 1.57 | 1.67 | 1.77 | 1.37 | 1.57 | 1.67 | 0.97 | 1.65 | 1.76 | 1.77 | 1.67 | 1.37 | 1.66 | 1.35 | 1.55 | |||
B1B95 | 1.57 | 0.85 | 1.17 | 1.07 | 1.27 | 1.27 | 1.17 | 1.07 | 1.26 | 0.87 | 1.15 | 1.36 | 1.27 | 1.17 | 0.97 | 1.07 | 0.95 | 1.05 | |||
B3LYP | 1.57 | 1.37 | 1.27 | 1.27 | 1.47 | 1.47 | 1.27 | 1.27 | 1.37 | 0.87 | 1.35 | 1.37 | 1.47 | 1.37 | 1.35 | 1.07 | 1.27 | 1.25 | 1.15 | 1.25 | |
B3LYPultrafine | 1.46 | 1.56 | 1.56 | 1.26 | 1.36 | 0.75 | 1.35 | 1.46 | 1.56 | 1.37 | 1.16 | 1.27 | 1.15 | 1.25 | |||||||
B3PW91 | 1.66 | 1.37 | 1.27 | 1.17 | 1.37 | 1.47 | 1.17 | 1.17 | 1.37 | 0.87 | 1.25 | 1.46 | 1.37 | 1.37 | 1.07 | 1.27 | 1.05 | 1.15 | |||
mPW1PW91 | 2.27 | 1.27 | 1.17 | 1.07 | 1.37 | 1.37 | 1.17 | 1.17 | 1.27 | 0.87 | 1.25 | 1.36 | 1.37 | 1.27 | 0.97 | 1.26 | 0.95 | 1.15 | |||
M06-2X | 1.66 | 1.06 | 0.97 | 0.96 | 1.17 | 1.26 | 1.06 | 1.06 | 1.16 | 0.77 | 1.05 | 1.16 | 1.36 | 1.07 | 1.06 | 1.07 | 0.95 | 0.95 | |||
PBEPBE | 1.76 | 1.57 | 1.47 | 1.37 | 1.57 | 1.67 | 1.27 | 1.37 | 1.57 | 0.97 | 1.35 | 1.56 | 1.57 | 1.47 | 1.17 | 1.37 | 1.15 | 1.35 | |||
PBEPBEultrafine | 1.66 | 1.57 | 1.76 | 1.26 | 1.46 | 0.85 | 1.35 | 1.56 | 1.66 | 1.56 | 1.26 | 1.46 | 1.15 | 1.35 | |||||||
PBE1PBE | 1.66 | 0.95 | 1.26 | 1.16 | 1.37 | 1.36 | 1.16 | 1.26 | 1.36 | 0.96 | 1.25 | 1.36 | 1.36 | 1.36 | 1.06 | 1.26 | 0.95 | 1.15 | |||
HSEh1PBE | 1.66 | 1.27 | 1.26 | 1.16 | 1.37 | 1.46 | 1.17 | 1.26 | 1.36 | 0.96 | 1.25 | 1.36 | 1.46 | 1.27 | 1.06 | 1.26 | 0.95 | 1.15 | |||
TPSSh | 1.66 | 1.46 | 1.36 | 1.36 | 1.47 | 1.56 | 1.27 | 1.36 | 1.46 | 0.87 | 1.35 | 1.46 | 1.56 | 1.37 | 1.25 | 1.16 | 1.36 | 1.25 | 1.15 | 1.25 | |
wB97X-D | 1.66 | 1.26 | 1.17 | 0.96 | 1.17 | 1.36 | 1.07 | 1.06 | 1.07 | 0.86 | 1.05 | 1.07 | 1.17 | 1.07 | 1.05 | 0.86 | 0.97 | 1.05 | 0.85 | 0.95 | |
B97D3 | 1.66 | 2.07 | 1.56 | 1.66 | 1.37 | 1.86 | 0.97 | 1.56 | 1.37 | 1.06 | 1.17 | 1.67 | 1.76 | 1.37 | 1.55 | 1.46 | 1.17 | 1.55 | 1.35 | 1.45 | |
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 | 1.66 | 1.07 | 1.17 | 0.77 | 1.27 | 1.27 | 1.17 | 0.97 | 1.17 | 0.77 | 0.95 | 1.17 | 1.17 | 0.97 | 0.95 | 0.87 | 0.97 | 0.95 | 0.85 | 0.85 |
MP2=FULL | 1.66 | 1.07 | 1.17 | 0.77 | 1.27 | 1.27 | 1.17 | 1.07 | 1.17 | 0.97 | 1.05 | 1.26 | 1.17 | 0.97 | 0.95 | 0.86 | 0.97 | 0.95 | 0.85 | 0.95 | |
ROMP2 | 2.41 | 0.11 | 0.11 | 0.31 | 0.11 | 0.11 | 0.21 | 0.61 | 0.71 | 1.01 | 0.41 | 0.31 | 0.51 | 0.51 | 0.21 | 0.21 | 0.31 | ||||
MP3 | 1.27 | 1.07 | 1.13 | 1.35 | 1.25 | 1.15 | 0.42 | 0.32 | |||||||||||||
MP3=FULL | 1.14 | 1.24 | 0.94 | 1.17 | 1.54 | 1.17 | 1.24 | 1.34 | 0.84 | 1.32 | 1.44 | 1.34 | 1.34 | 1.04 | 1.24 | 0.21 | 0.41 | ||||
MP4 | 2.91 | 1.07 | 1.27 | 1.25 | 1.23 | 1.35 | 1.44 | 1.06 | 1.05 | 1.05 | 0.42 | 0.32 | |||||||||
MP4=FULL | 1.25 | 1.45 | 1.25 | 1.23 | 1.35 | 1.25 | 1.05 | 0.72 | 0.42 | 0.42 | |||||||||||
B2PLYP | 1.66 | 1.26 | 1.26 | 1.06 | 1.37 | 1.46 | 1.16 | 1.16 | 1.26 | 0.77 | 1.15 | 1.36 | 1.36 | 1.17 | 1.06 | 1.07 | 0.95 | 1.05 | |||
B2PLYP=FULL | 1.66 | 1.26 | 1.26 | 1.06 | 1.46 | 1.46 | 1.16 | 1.16 | 1.26 | 0.86 | 1.15 | 1.36 | 1.36 | 1.26 | 1.06 | 1.16 | 0.95 | 1.05 | |||
B2PLYP=FULLultrafine | 1.66 | 1.26 | 1.26 | 1.06 | 0.73 | 1.46 | 1.16 | 1.16 | 1.26 | 0.86 | 1.15 | 1.36 | 0.74 | 0.64 | 1.06 | 0.54 | 0.95 | 1.05 | |||
Configuration interaction | CID | 0.97 | 0.97 | 0.77 | 1.07 | 0.97 | 0.53 | 1.04 | 1.04 | 0.94 | 0.94 | 1.03 | |||||||||
CISD | 0.97 | 1.07 | 0.87 | 1.17 | 0.97 | 0.43 | 1.04 | 1.04 | 0.94 | 0.94 | 1.22 | ||||||||||
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 | 2.81 | 1.07 | 1.07 | 0.87 | 1.27 | 1.27 | 1.17 | 0.97 | 1.07 | 0.77 | 1.04 | 1.16 | 1.16 | 0.97 | 0.86 | 0.87 | 0.94 | 1.03 | ||
QCISD(T) | 1.27 | 1.06 | 1.04 | 1.26 | 1.26 | 1.06 | 0.96 | 0.96 | 0.42 | 0.32 | |||||||||||
QCISD(T)=FULL | 1.26 | 1.16 | 0.32 | 1.26 | 1.16 | 0.94 | 0.96 | 1.05 | 0.32 | 1.04 | 1.03 | ||||||||||
Coupled Cluster | CCD | 2.91 | 0.97 | 1.07 | 0.77 | 1.17 | 1.27 | 1.07 | 0.97 | 1.07 | 0.77 | 1.04 | 1.16 | 1.16 | 1.06 | 0.86 | 0.96 | 0.94 | 1.03 | ||
CCSD | 1.17 | 1.24 | 1.24 | 1.04 | 1.14 | 0.77 | 1.04 | 1.16 | 1.16 | 0.97 | 1.03 | 0.86 | 0.87 | 1.03 | 0.32 | 0.32 | |||||
CCSD=FULL | 1.17 | 0.97 | 1.04 | 1.16 | 1.16 | 0.97 | 1.13 | 0.86 | 0.97 | 0.31 | 0.32 | 0.42 | |||||||||
CCSD(T) | 1.27 | 1.36 | 1.16 | 1.06 | 1.16 | 0.76 | 1.04 | 1.26 | 1.16 | 1.06 | 1.13 | 0.96 | 1.05 | 1.03 | 0.42 | 0.11 | |||||
CCSD(T)=FULL | 1.26 | 1.04 | 1.25 | 1.16 | 1.16 | 1.13 | 0.96 | 1.05 | 0.31 | 0.11 | 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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.87 | 0.87 | 0.87 | 0.87 | 1.04 | 1.07 | |||
ROHF | 0.01 | 0.01 | ||||||||
density functional | LSDA | 1.24 | 2.21 | |||||||
BLYP | 1.54 | 1.55 | ||||||||
B1B95 | 0.54 | 1.14 | 1.15 | |||||||
B3LYP | 1.17 | 1.17 | 1.07 | 1.17 | 1.34 | 1.37 | ||||
B3LYPultrafine | 1.34 | 1.35 | ||||||||
B3PW91 | 1.24 | 1.25 | ||||||||
mPW1PW91 | 1.14 | 1.25 | ||||||||
M06-2X | 1.04 | 1.05 | ||||||||
PBEPBE | 1.34 | 1.47 | ||||||||
PBEPBEultrafine | 1.34 | 1.45 | ||||||||
PBE1PBE | 1.14 | 1.25 | ||||||||
HSEh1PBE | 1.14 | 1.25 | ||||||||
TPSSh | 1.34 | 1.35 | ||||||||
wB97X-D | 0.96 | 0.96 | 0.86 | 0.86 | 1.04 | 1.05 | ||||
B97D3 | 1.44 | 1.55 | ||||||||
Moller Plesset perturbation | MP2 | 0.87 | 0.87 | 0.77 | 0.87 | 1.04 | 1.17 | |||
MP2=FULL | 1.04 | 1.05 | ||||||||
ROMP2 | 0.41 | 0.41 | ||||||||
MP3 | 1.04 | 1.23 | ||||||||
MP3=FULL | 1.32 | 1.42 | ||||||||
MP4 | 1.04 | 1.23 | ||||||||
MP4=FULL | 1.04 | 1.23 | ||||||||
B2PLYP | 1.14 | 1.15 | ||||||||
B2PLYP=FULL | 1.14 | 1.15 | ||||||||
B2PLYP=FULLultrafine | 1.14 | 1.15 | ||||||||
Configuration interaction | CID | 0.94 | 1.04 | |||||||
CISD | 0.94 | 1.04 | ||||||||
Quadratic configuration interaction | QCISD | 1.04 | 1.04 | |||||||
QCISD(T) | 1.04 | 1.14 | ||||||||
QCISD(T)=FULL | 1.04 | 1.23 | ||||||||
Coupled Cluster | CCD | 1.04 | 1.04 | |||||||
CCSD | 1.04 | 1.04 | ||||||||
CCSD=FULL | 1.04 | 1.04 | ||||||||
CCSD(T) | 1.13 | 1.04 | ||||||||
CCSD(T)=FULL | 1.04 | 1.04 |