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 |
Na2Cl2 | Disodium dichloride |
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.01 | 3.91 | 0.41 | 3.11 | 0.91 | 0.11 | 0.81 | 0.81 | 0.91 | 0.61 | 0.21 | 0.91 | 50.21 | ||||
density functional | LSDA | 2.21 | 3.41 | 1.81 | 1.61 | 1.01 | 1.01 | 0.51 | 0.41 | 0.41 | 3.01 | 0.51 | 2.01 | 1.61 | ||||
BLYP | 2.21 | 1.61 | 2.61 | 0.61 | 50.71 | 1.61 | 1.31 | 1.21 | 1.11 | 2.81 | 2.31 | |||||||
B1B95 | 1.31 | 0.61 | 1.91 | 0.71 | 0.71 | 0.41 | 0.01 | 0.01 | 1.71 | 0.31 | 1.61 | 0.41 | ||||||
B3LYP | 1.71 | 2.41 | 1.91 | 1.31 | 0.71 | 1.41 | 1.11 | 0.61 | 2.31 | 1.71 | 1.01 | 1.21 | 2.11 | |||||
B3LYPultrafine | 0.71 | 0.91 | 0.31 | |||||||||||||||
B3PW91 | 3.31 | 0.41 | 2.01 | 0.71 | 0.71 | 0.41 | 0.01 | 1.91 | 1.61 | |||||||||
mPW1PW91 | 3.41 | 2.21 | 0.61 | 0.61 | 0.41 | 0.01 | 0.11 | 1.81 | 1.41 | |||||||||
M06-2X | 50.61 | 50.41 | ||||||||||||||||
PBEPBE | 2.41 | 1.41 | 1.41 | 0.91 | 0.71 | 0.71 | 2.51 | 1.21 | 2.21 | |||||||||
PBEPBEultrafine | 0.91 | |||||||||||||||||
PBE1PBE | 0.71 | |||||||||||||||||
HSEh1PBE | 3.31 | 0.71 | 0.51 | 1.71 | ||||||||||||||
TPSSh | 50.81 | 50.91 | 50.81 | 50.71 | ||||||||||||||
wB97X-D | 50.81 | 50.81 | 50.81 | 50.91 | 51.11 | 50.81 | 50.61 | 50.61 | ||||||||||
B97D3 | 51.21 | 50.81 | 50.81 | 50.91 | 50.71 | 51.51 | 50.71 | 50.21 | ||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 3.01 | 0.81 | 2.01 | 51.01 | 0.71 | 0.81 | 51.11 | 0.91 | 0.01 | 2.31 | 0.51 | ||||||
MP2=FULL | 3.01 | 0.61 | 0.51 | 1.11 | 0.51 | 0.31 | ||||||||||||
MP3 | 0.71 | 51.01 | ||||||||||||||||
MP3=FULL | 51.01 | 51.11 | ||||||||||||||||
MP4 | 51.01 | |||||||||||||||||
B2PLYP | 0.61 | 50.71 | ||||||||||||||||
Configuration interaction | CID | 0.61 | ||||||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 2.91 | 0.51 | 0.81 | ||||||||||||||
Coupled Cluster | CCD | 0.61 | ||||||||||||||||
CCSD | 51.01 | |||||||||||||||||
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) | 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 | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 5.41 | 2.61 | 4.21 | 0.21 | 3.71 | 2.41 | 50.91 | ||
density functional | B1B95 | 2.31 | ||||||||
B3LYP | 4.91 | 2.31 | 3.51 | 0.21 | 2.91 | 0.81 | 50.81 | |||
PBEPBE | 50.81 | |||||||||
Moller Plesset perturbation | MP2 | 4.81 | 2.81 | 3.41 | 0.31 | 3.11 | 1.41 | 50.91 |