IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for aNBN
Species with coordinate aNBNSpecies | Name |
B3N3H6 | borazine |
NH2BHNH2 | diaminoborane |
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 | 0.53 | 0.13 | 0.13 | 0.23 | 0.44 | 0.13 | 0.23 | 0.13 | 0.13 | 0.23 | 0.23 | 0.13 | 0.23 | 0.23 | 0.23 | 0.23 | 0.23 | 0.23 | |
density functional | LSDA | 1.33 | 0.83 | 0.83 | 0.63 | 0.63 | 0.73 | 0.73 | 0.63 | 0.73 | 0.93 | 0.93 | 0.83 | 0.83 | ||||||
BLYP | 1.53 | 1.03 | 1.03 | 0.83 | 0.43 | 0.83 | 0.93 | 0.83 | 0.83 | 1.13 | 1.13 | 0.93 | ||||||||
B1B95 | 1.23 | 0.73 | 0.73 | 0.63 | 0.53 | 0.53 | 0.63 | 0.53 | 0.63 | 0.73 | 0.73 | 0.73 | 0.73 | 0.73 | ||||||
B3LYP | 1.23 | 0.73 | 0.73 | 0.63 | 0.63 | 0.63 | 0.73 | 0.53 | 0.63 | 0.83 | 0.73 | 0.83 | 0.63 | 0.63 | 0.73 | 0.73 | ||||
B3LYPultrafine | 0.63 | 0.53 | ||||||||||||||||||
B3PW91 | 1.23 | 0.63 | 0.63 | 0.53 | 0.53 | 0.53 | 0.63 | 0.53 | 0.53 | 0.73 | 0.73 | 0.63 | ||||||||
mPW1PW91 | 1.13 | 0.63 | 0.63 | 0.53 | 0.53 | 0.53 | 0.53 | 0.43 | 0.53 | 0.63 | 0.63 | 0.53 | ||||||||
M06-2X | 0.73 | 0.43 | ||||||||||||||||||
PBEPBE | 1.53 | 1.03 | 1.03 | 0.73 | 0.83 | 0.83 | 0.83 | 0.73 | 0.83 | 1.03 | 0.93 | 0.83 | ||||||||
PBE1PBE | 0.53 | |||||||||||||||||||
HSEh1PBE | 0.63 | 0.53 | 0.63 | 0.63 | ||||||||||||||||
TPSSh | 0.33 | 0.33 | 0.23 | 0.23 | ||||||||||||||||
wB97X-D | 0.53 | 0.43 | 0.43 | 0.43 | 0.43 | 0.43 | 0.33 | 0.33 | ||||||||||||
B97D3 | 0.43 | 0.43 | 0.43 | 0.33 | 0.33 | 0.83 | 0.33 | 0.83 | ||||||||||||
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 | 1.03 | 0.73 | 0.73 | 0.73 | 0.43 | 0.63 | 0.83 | 0.43 | 0.73 | 0.63 | 0.63 | 0.73 | 0.74 | 0.83 | |||||
MP2=FULL | 1.03 | 0.73 | 0.73 | 0.73 | 0.63 | 0.63 | 0.73 | 0.53 | 0.63 | 0.53 | 0.63 | 0.63 | 0.93 | |||||||
MP3 | 0.53 | 0.43 | ||||||||||||||||||
MP3=FULL | 0.43 | 0.33 | ||||||||||||||||||
MP4 | 0.73 | |||||||||||||||||||
B2PLYP | 0.63 | 0.33 | 0.61 | |||||||||||||||||
B2PLYP=FULLultrafine | 0.91 | 0.91 | 1.01 | |||||||||||||||||
Configuration interaction | CID | 0.43 | 0.43 | 0.53 | 0.33 | 0.23 | ||||||||||||||
CISD | 0.53 | 0.53 | 0.53 | 0.33 | 0.33 | |||||||||||||||
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 | 0.83 | 0.83 | 0.83 | 0.63 | 0.63 | 0.73 | 0.53 | 0.63 | |||||||||||
Coupled Cluster | CCD | 0.63 | 0.63 | 0.73 | 0.53 | 0.53 | 0.63 | 0.43 | 0.53 | |||||||||||
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 | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.23 | 0.23 | 0.13 | 0.23 | 0.13 | 0.13 | 0.33 | ||
density functional | B3LYP | 0.53 | 0.63 | 0.53 | 0.63 | 0.33 | 0.33 | 0.33 | ||
PBEPBE | 0.33 | |||||||||
Moller Plesset perturbation | MP2 | 0.83 | 0.83 | 0.73 | 0.83 | 0.53 | 0.43 | 0.33 |