IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for aClNaCl
Species with coordinate aClNaClSpecies | Name |
Na2Cl2 | Disodium dichloride |
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in degrees
rms differences (calculated - experiment) in degrees
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 | 0.02 | 3.92 | 0.42 | 3.12 | 0.92 | 0.12 | 0.82 | 0.82 | 0.92 | 0.62 | 0.22 | 0.92 | 56.72 | ||||
density functional | LSDA | 2.22 | 3.42 | 1.82 | 1.62 | 1.02 | 1.02 | 0.52 | 0.42 | 0.42 | 3.02 | 0.52 | 2.02 | 1.62 | ||||
BLYP | 2.22 | 1.62 | 2.62 | 0.62 | 56.72 | 1.62 | 1.32 | 1.22 | 1.12 | 2.82 | 2.32 | |||||||
B1B95 | 1.32 | 0.62 | 1.92 | 0.72 | 0.72 | 0.42 | 0.02 | 0.02 | 1.72 | 0.32 | 1.62 | 0.42 | ||||||
B3LYP | 1.72 | 2.42 | 1.92 | 1.32 | 0.72 | 1.42 | 1.12 | 0.62 | 2.32 | 1.72 | 1.02 | 1.22 | 2.12 | |||||
B3LYPultrafine | 0.72 | 0.92 | 0.32 | |||||||||||||||
B3PW91 | 3.32 | 0.42 | 2.02 | 0.72 | 0.72 | 0.42 | 0.02 | 1.92 | 1.62 | |||||||||
mPW1PW91 | 3.42 | 2.22 | 0.62 | 0.62 | 0.42 | 0.02 | 0.12 | 1.82 | 1.42 | |||||||||
M06-2X | 56.72 | 56.72 | ||||||||||||||||
PBEPBE | 2.42 | 1.42 | 1.42 | 0.92 | 0.72 | 0.72 | 2.52 | 1.22 | 2.22 | |||||||||
PBEPBEultrafine | 0.92 | |||||||||||||||||
PBE1PBE | 0.72 | |||||||||||||||||
HSEh1PBE | 3.32 | 0.72 | 0.52 | 1.72 | ||||||||||||||
TPSSh | 56.72 | 56.72 | 56.72 | 56.72 | ||||||||||||||
wB97X-D | 56.72 | 56.72 | 56.72 | 56.72 | 56.62 | 56.72 | 56.72 | 56.72 | ||||||||||
B97D3 | 56.62 | 56.72 | 56.72 | 56.72 | 56.72 | 56.62 | 56.72 | 56.72 | ||||||||||
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 | 3.02 | 0.82 | 2.02 | 56.72 | 0.72 | 0.82 | 56.62 | 0.92 | 0.02 | 2.32 | 0.52 | ||||||
MP2=FULL | 3.02 | 0.62 | 0.52 | 1.12 | 0.52 | 0.32 | ||||||||||||
MP3 | 0.72 | 56.72 | ||||||||||||||||
MP3=FULL | 56.72 | 56.62 | ||||||||||||||||
MP4 | 56.72 | |||||||||||||||||
B2PLYP | 0.62 | 56.72 | ||||||||||||||||
Configuration interaction | CID | 0.62 | ||||||||||||||||
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 | 2.92 | 0.52 | 0.82 | ||||||||||||||
Coupled Cluster | CCD | 0.62 | ||||||||||||||||
CCSD | 56.72 | |||||||||||||||||
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 |
rms differences (calculated - experiment) in degrees
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 5.42 | 2.62 | 4.22 | 0.22 | 3.72 | 2.42 | 56.72 | ||
density functional | B1B95 | 2.32 | ||||||||
B3LYP | 4.92 | 2.32 | 3.52 | 0.22 | 2.92 | 0.82 | 56.72 | |||
PBEPBE | 56.72 | |||||||||
Moller Plesset perturbation | MP2 | 4.82 | 2.82 | 3.42 | 0.32 | 3.12 | 1.42 | 56.72 |