IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for aHOLi
Species with coordinate aHOLiSpecies | Name |
LiOH | lithium hydroxide |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.01 | 0.01 | 0.01 | ||||||||||||||||
density functional | LSDA | 0.01 | ||||||||||||||||||
BLYP | 0.01 | |||||||||||||||||||
B1B95 | 0.01 | 0.01 | 0.01 | 0.01 | ||||||||||||||||
B3LYP | 0.01 | 0.01 | 0.01 | 0.01 | ||||||||||||||||
B3LYPultrafine | 0.01 | 0.01 | 0.01 | 0.01 | ||||||||||||||||
mPW1PW91 | 0.01 | 0.01 | 0.01 | |||||||||||||||||
PBEPBE | 0.01 | 0.01 | ||||||||||||||||||
PBE1PBE | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | |||||||||||||||
HSEh1PBE | 0.01 | |||||||||||||||||||
TPSSh | 0.01 | 0.01 | ||||||||||||||||||
wB97X-D | 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) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | |||||||||||||
MP3 | 0.01 | 0.01 | ||||||||||||||||||
MP3=FULL | 0.01 | 0.01 | ||||||||||||||||||
MP4 | 180.01 | |||||||||||||||||||
MP4=FULL | 0.01 | 0.01 | ||||||||||||||||||
B2PLYP | 0.01 | 0.01 | ||||||||||||||||||
B2PLYP=FULLultrafine | 0.01 | 0.01 | 0.01 | |||||||||||||||||
Configuration interaction | CID | 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) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.01 | 0.01 | 0.01 | ||||||||||||||||
QCISD(T) | 0.01 | |||||||||||||||||||
QCISD(TQ) | 0.01 | 0.01 | ||||||||||||||||||
QCISD(TQ)=FULL | 0.01 | |||||||||||||||||||
Coupled Cluster | CCD | 0.01 | 0.01 | |||||||||||||||||
CCSD | 180.01 | 0.01 | 0.01 | |||||||||||||||||
CCSD(T) | 0.01 | 0.01 | ||||||||||||||||||
CCSD(T)=FULL | 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) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | 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 | ||
---|---|---|---|---|---|---|---|---|---|---|
density functional | B1B95 | 0.01 | ||||||||
B3LYP | 0.01 | |||||||||
B3PW91 | 0.01 | |||||||||
PBEPBEultrafine | 0.01 | |||||||||
Moller Plesset perturbation | MP2 | 0.01 | ||||||||
MP4=FULL | 0.01 | |||||||||
B2PLYP | 0.01 | |||||||||
Configuration interaction | CID | 0.01 |