IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for aSCS
Species with coordinate aSCSSpecies | Name |
CS2- | Carbon disulfide anion |
CS2 | Carbon disulfide |
CS2+ | Carbon disulfide cation |
C3H6S3 | 1,3,5-Trithiane |
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 | 0.34 | 1.14 | 0.44 | 0.44 | 0.14 | 0.14 | 0.14 | 0.24 | 0.24 | 0.34 | 0.24 | 0.34 | 0.34 | 0.54 | 0.34 | 0.34 | |
density functional | LSDA | 0.23 | 0.23 | 0.23 | 0.33 | 0.23 | 0.03 | 0.13 | 0.13 | 0.23 | 0.13 | |||||||
BLYP | 0.64 | 1.24 | 0.44 | 0.34 | 0.24 | 0.24 | 0.24 | 0.24 | 0.14 | 0.14 | 0.24 | 0.14 | 0.04 | 0.24 | 0.04 | |||
B1B95 | 0.54 | 0.64 | 0.54 | 0.04 | 0.04 | 0.14 | 0.14 | 0.14 | 0.34 | 0.14 | 0.24 | 0.34 | 0.54 | 0.44 | ||||
B3LYP | 0.54 | 1.24 | 0.44 | 0.34 | 0.14 | 0.24 | 0.14 | 0.14 | 0.14 | 0.04 | 0.14 | 0.04 | 0.04 | 0.24 | 0.14 | |||
B3LYPultrafine | 1.24 | 0.14 | 0.24 | 0.14 | 0.14 | 0.14 | 0.04 | 0.04 | 0.24 | 0.14 | ||||||||
B3PW91 | 0.64 | 1.24 | 0.54 | 0.34 | 0.14 | 0.14 | 0.14 | 0.14 | 0.04 | 0.14 | 0.04 | 0.14 | 0.14 | 0.34 | 0.24 | |||
mPW1PW91 | 0.54 | 1.24 | 0.54 | 0.34 | 0.14 | 0.14 | 0.04 | 0.04 | 0.04 | 0.24 | 0.04 | 0.14 | 0.24 | 0.44 | 0.24 | |||
M06-2X | 0.34 | 1.44 | 0.64 | 0.54 | 0.14 | 0.14 | 0.14 | 0.14 | 0.24 | 0.24 | 0.24 | 0.24 | 0.34 | 0.44 | 0.34 | |||
PBEPBE | 0.74 | 1.24 | 0.44 | 0.34 | 0.24 | 0.24 | 0.14 | 0.24 | 0.14 | 0.04 | 0.24 | 0.04 | 0.14 | 0.24 | 0.14 | |||
PBEPBEultrafine | 1.24 | 0.24 | 0.24 | 0.24 | 0.24 | 0.24 | 0.04 | 0.14 | 0.24 | 0.14 | ||||||||
PBE1PBE | 0.54 | 0.54 | 0.34 | 0.14 | 0.14 | 0.04 | 0.04 | 0.04 | 0.24 | 0.04 | 0.14 | 0.24 | 0.44 | 0.24 | ||||
HSEh1PBE | 0.54 | 1.24 | 0.44 | 0.34 | 0.14 | 0.14 | 0.14 | 0.14 | 0.04 | 0.14 | 0.04 | 0.14 | 0.24 | 0.34 | 0.24 | |||
TPSSh | 0.64 | 1.34 | 0.64 | 0.44 | 0.04 | 0.04 | 0.14 | 0.14 | 0.14 | 0.24 | 0.14 | 0.24 | 0.34 | 0.54 | 0.34 | |||
wB97X-D | 0.44 | 1.34 | 0.64 | 0.54 | 0.04 | 0.04 | 0.14 | 0.04 | 0.14 | 0.24 | 0.14 | 0.24 | 0.24 | 0.44 | 0.34 | |||
B97D3 | 0.54 | 1.34 | 0.54 | 0.44 | 0.14 | 0.14 | 0.14 | 0.14 | 0.04 | 0.14 | 0.14 | 0.14 | 0.14 | 0.14 | 0.34 | 0.14 | ||
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 | 0.54 | 0.94 | 0.74 | 0.34 | 0.04 | 0.14 | 0.04 | 0.04 | 0.14 | 0.44 | 0.14 | 0.14 | 0.34 | 0.54 | 0.44 | ||
MP2=FULL | 0.54 | 0.94 | 0.74 | 0.34 | 0.04 | 0.14 | 0.04 | 0.04 | 0.14 | 0.34 | 0.14 | 0.14 | 0.34 | 0.54 | 0.44 | |||
MP3 | 0.04 | 0.04 | 0.04 | 0.14 | 0.24 | |||||||||||||
MP3=FULL | 1.04 | 0.74 | 0.34 | 0.04 | 0.14 | 0.04 | 0.04 | 0.14 | 0.24 | 0.14 | 0.14 | 0.24 | 0.54 | |||||
MP4 | 1.04 | 0.04 | 0.14 | 0.14 | 0.14 | 0.44 | ||||||||||||
MP4=FULL | 0.04 | 0.14 | 0.34 | 0.54 | ||||||||||||||
B2PLYP | 0.54 | 1.14 | 0.54 | 0.34 | 0.04 | 0.14 | 0.04 | 0.04 | 0.04 | 0.24 | 0.14 | 0.14 | 0.24 | 0.44 | 0.24 | |||
B2PLYP=FULL | 0.54 | 1.14 | 0.54 | 0.34 | 0.04 | 0.14 | 0.04 | 0.04 | 0.04 | 0.14 | 0.14 | 0.14 | 0.24 | 0.44 | 0.14 | |||
B2PLYP=FULLultrafine | 0.54 | 1.14 | 0.54 | 0.34 | 0.14 | 0.04 | 0.04 | 0.04 | 0.14 | 0.14 | 0.34 | |||||||
Configuration interaction | CID | 0.94 | 0.64 | 0.34 | 0.04 | 0.14 | ||||||||||||
CISD | 1.04 | 0.64 | 0.34 | 0.04 | 0.14 | |||||||||||||
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 | 1.04 | 0.74 | 0.44 | 0.14 | 0.04 | 0.04 | 0.04 | 0.34 | 0.04 | 0.14 | 0.34 | 0.44 | |||||
QCISD(T) | 0.04 | 0.04 | 0.04 | 0.14 | 0.54 | |||||||||||||
QCISD(T)=FULL | 0.04 | 0.14 | ||||||||||||||||
Coupled Cluster | CCD | 1.04 | 0.74 | 0.34 | 0.04 | 0.14 | 0.04 | 0.04 | 0.14 | 0.34 | 0.04 | 0.14 | 0.44 | |||||
CCSD | 0.04 | 0.34 | 0.04 | 0.14 | 0.34 | 0.44 | ||||||||||||
CCSD=FULL | 0.04 | 0.24 | 0.04 | 0.14 | ||||||||||||||
CCSD(T) | 0.04 | 0.14 | 0.14 | 0.04 | 0.04 | 0.14 | ||||||||||||
CCSD(T)=FULL | 0.04 | 0.04 | 0.14 | |||||||||||||||
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 | 0.44 | 0.44 | 0.44 | 0.34 | 0.54 | 0.64 | 0.44 | ||
density functional | B3LYP | 0.24 | 0.14 | 0.24 | 0.04 | 0.44 | 0.54 | 0.14 | ||
PBEPBE | 0.04 | |||||||||
wB97X-D | 0.44 | 0.34 | 0.44 | 0.14 | 0.64 | 0.74 | ||||
Moller Plesset perturbation | MP2 | 0.24 | 0.44 | 0.24 | 0.34 | 0.24 | 0.54 | 0.54 |