IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for aFNF
Species with coordinate aFNFSpecies | Name |
NF2 | Difluoroamino radical |
NF2+ | Difluoroamino cation |
NF3- | Nitrogen trifluoride anion |
NF3 | Nitrogen trifluoride |
NF3+ | Nitrogen trifluoride cation |
NHF2 | difluoramine |
F3NO | Nitrogen trifluoride oxide |
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-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.28 | 0.98 | 0.98 | 0.78 | 0.88 | 0.88 | 0.54 | 0.98 | 0.98 | 0.98 | 0.98 | 0.88 | 0.78 | 0.98 | 0.65 | 0.88 | 0.98 | 0.74 | 0.54 | 0.98 |
ROHF | 1.24 | 1.24 | 0.43 | 0.54 | 0.54 | 0.54 | 0.64 | 0.63 | 0.63 | 0.63 | 0.54 | 0.64 | 0.63 | 0.43 | 0.53 | 0.63 | 0.43 | 0.53 | |||
density functional | LSDA | 0.97 | 1.07 | 1.07 | 0.67 | 0.57 | 0.67 | 0.77 | 0.47 | 0.47 | 0.57 | 0.47 | 0.57 | 0.67 | |||||||
BLYP | 1.18 | 0.98 | 0.98 | 0.68 | 0.98 | 0.68 | 0.68 | 0.58 | 0.68 | 0.68 | 0.64 | 0.64 | 0.68 | 0.68 | 0.68 | 0.64 | 0.74 | 0.64 | |||
B1B95 | 1.18 | 1.28 | 1.28 | 0.78 | 0.58 | 0.58 | 0.68 | 0.48 | 0.48 | 0.58 | 0.44 | 0.44 | 0.58 | 0.48 | 0.68 | 0.44 | 0.54 | 0.44 | |||
B3LYP | 1.18 | 1.18 | 1.18 | 0.68 | 0.58 | 0.58 | 0.58 | 0.48 | 0.55 | 0.58 | 0.48 | 0.48 | 0.58 | 0.58 | 0.54 | 0.65 | 0.48 | 0.44 | 0.54 | 0.44 | |
B3LYPultrafine | 1.24 | 0.58 | 0.64 | 0.65 | 0.54 | 0.54 | 0.44 | 0.54 | 0.64 | 0.48 | 0.54 | 0.88 | 0.54 | 0.44 | |||||||
B3PW91 | 1.35 | 1.08 | 1.08 | 0.68 | 0.58 | 0.58 | 0.58 | 0.48 | 0.55 | 0.48 | 0.44 | 0.54 | 0.58 | 0.48 | 0.58 | 0.44 | 0.54 | 0.44 | |||
mPW1PW91 | 1.35 | 1.18 | 1.25 | 0.68 | 0.58 | 0.58 | 0.58 | 0.48 | 0.48 | 0.48 | 0.44 | 0.54 | 0.48 | 0.55 | 0.58 | 0.44 | 0.54 | 0.44 | |||
M06-2X | 1.14 | 1.44 | 1.38 | 0.64 | 0.58 | 0.54 | 0.54 | 0.34 | 0.44 | 0.44 | 0.33 | 0.34 | 0.44 | 0.44 | 0.54 | 0.44 | 0.54 | 0.44 | |||
PBEPBE | 1.25 | 0.98 | 1.14 | 0.74 | 0.68 | 0.68 | 0.68 | 0.58 | 0.58 | 0.68 | 0.65 | 0.64 | 0.68 | 0.58 | 0.74 | 0.64 | 0.74 | 0.64 | |||
PBEPBEultrafine | 1.14 | 0.68 | 0.84 | 0.74 | 0.64 | 0.74 | 0.64 | 0.64 | 0.74 | 0.74 | 0.74 | 0.64 | 0.74 | 0.64 | |||||||
PBE1PBE | 1.04 | 1.24 | 1.24 | 0.64 | 0.58 | 0.54 | 0.54 | 0.54 | 0.54 | 0.54 | 0.44 | 0.54 | 0.54 | 0.54 | 0.54 | 0.44 | 0.54 | 0.44 | |||
HSEh1PBE | 1.14 | 1.18 | 1.24 | 0.64 | 0.58 | 0.54 | 0.58 | 0.54 | 0.54 | 0.54 | 0.44 | 0.54 | 0.54 | 0.48 | 0.54 | 0.44 | 0.54 | 0.44 | |||
TPSSh | 1.14 | 1.24 | 1.24 | 0.74 | 0.68 | 0.74 | 0.68 | 0.54 | 0.64 | 0.68 | 0.54 | 0.54 | 0.64 | 0.58 | 0.54 | 0.74 | 0.54 | 0.54 | 0.74 | 0.54 | |
wB97X-D | 1.04 | 1.14 | 1.18 | 0.64 | 0.48 | 0.54 | 0.48 | 0.54 | 0.58 | 0.54 | 0.44 | 0.58 | 0.48 | 0.48 | 0.54 | 0.54 | 0.48 | 0.44 | 0.54 | 0.44 | |
B97D3 | 1.14 | 1.48 | 1.04 | 0.74 | 0.88 | 0.74 | 0.88 | 0.64 | 0.98 | 0.74 | 0.88 | 0.58 | 0.74 | 0.98 | 0.64 | 0.64 | 0.58 | 0.64 | 0.64 | 0.43 | |
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-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1.75 | 1.48 | 1.48 | 1.18 | 0.78 | 0.78 | 0.88 | 0.68 | 0.58 | 0.68 | 0.54 | 0.58 | 0.68 | 0.55 | 0.54 | 0.85 | 0.54 | 0.54 | 0.74 | 0.54 |
MP2=FULL | 1.35 | 1.35 | 1.34 | 0.84 | 0.78 | 0.78 | 0.98 | 0.58 | 0.55 | 0.54 | 0.44 | 0.44 | 0.55 | 0.54 | 0.54 | 0.75 | 0.54 | 0.44 | 0.74 | 0.54 | |
ROMP2 | 1.63 | 1.53 | 1.53 | 1.03 | 0.73 | 0.73 | 0.83 | 0.13 | 0.13 | 0.53 | 0.33 | 0.33 | 0.43 | 0.43 | 0.83 | 0.83 | 0.63 | ||||
MP3 | 0.68 | 1.38 | 0.51 | 0.41 | 0.51 | 0.51 | 0.01 | ||||||||||||||
MP3=FULL | 0.41 | 0.41 | 0.01 | 1.38 | 0.21 | 1.18 | 0.61 | 0.81 | 0.31 | 0.51 | 0.41 | 0.51 | 0.61 | 0.01 | 0.21 | 0.01 | 0.21 | ||||
MP4 | 0.31 | 0.95 | 0.91 | 0.41 | 0.41 | 0.61 | 0.65 | 0.11 | 0.01 | 0.11 | 0.01 | ||||||||||
MP4=FULL | 0.31 | 0.11 | 0.91 | 0.51 | 0.61 | 0.61 | 0.11 | 0.11 | 0.11 | 0.11 | |||||||||||
B2PLYP | 1.34 | 1.34 | 1.34 | 0.74 | 0.58 | 0.64 | 0.75 | 0.54 | 0.54 | 0.54 | 0.44 | 0.44 | 0.54 | 0.58 | 0.64 | 0.54 | 0.54 | 0.54 | |||
B2PLYP=FULL | 1.34 | 1.75 | 1.34 | 0.74 | 0.65 | 0.64 | 0.75 | 0.54 | 0.54 | 0.54 | 0.44 | 0.44 | 0.54 | 0.54 | 0.64 | 0.54 | 0.54 | 0.54 | |||
B2PLYP=FULLultrafine | 1.34 | 1.34 | 1.34 | 0.74 | 0.63 | 0.64 | 0.64 | 0.54 | 0.54 | 0.54 | 0.44 | 0.44 | 0.43 | 0.43 | 0.64 | 0.53 | 0.54 | 0.54 | |||
Configuration interaction | CID | 1.14 | 1.14 | 0.34 | 0.58 | 0.54 | 0.44 | 0.34 | 0.44 | 0.24 | 0.24 | ||||||||||
CISD | 1.14 | 1.14 | 0.44 | 0.58 | 0.54 | 0.44 | 0.34 | 0.44 | 0.24 | 0.24 | |||||||||||
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-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1.38 | 1.44 | 0.74 | 1.25 | 0.64 | 0.85 | 0.55 | 0.55 | 0.44 | 0.34 | 0.34 | 0.65 | 1.74 | 0.64 | 1.64 | 0.64 | 0.44 | |||
QCISD(T) | 0.85 | 0.44 | 0.44 | 0.44 | 0.54 | 0.54 | 0.74 | 0.64 | 0.74 | 0.64 | |||||||||||
QCISD(T)=FULL | 0.74 | 0.84 | 0.44 | 0.54 | 0.54 | 0.44 | 0.74 | 0.64 | 0.44 | 0.74 | 0.11 | ||||||||||
Coupled Cluster | CCD | 1.54 | 1.54 | 0.74 | 1.55 | 0.54 | 1.24 | 0.34 | 0.44 | 0.34 | 0.34 | 0.34 | 1.24 | 1.14 | 1.14 | 1.14 | 0.54 | 0.44 | |||
CCSD | 1.08 | 0.54 | 0.64 | 0.34 | 0.44 | 0.44 | 0.34 | 0.34 | 0.44 | 0.34 | 0.34 | 0.64 | 0.44 | 0.34 | 0.54 | 0.44 | |||||
CCSD=FULL | 0.64 | 0.44 | 0.34 | 0.34 | 0.44 | 0.34 | 0.34 | 0.54 | 0.44 | 0.34 | 0.54 | 0.44 | |||||||||
CCSD(T) | 0.78 | 0.85 | 0.74 | 0.44 | 0.44 | 0.54 | 0.44 | 0.44 | 0.54 | 0.54 | 0.54 | 0.74 | 0.64 | 0.54 | 0.74 | 0.64 | |||||
CCSD(T)=FULL | 0.74 | 0.44 | 0.44 | 0.54 | 0.44 | 0.44 | 0.74 | 0.64 | 0.44 | 0.74 | 0.64 | ||||||||||
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-pVDZ | 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 | 0.98 | 0.88 | 1.08 | 0.88 | 0.78 | 0.78 | 0.68 | ||
ROHF | 0.63 | |||||||||
density functional | BLYP | 0.64 | ||||||||
B1B95 | 0.67 | 0.47 | 0.44 | |||||||
B3LYP | 0.68 | 0.58 | 0.68 | 0.58 | 0.78 | 0.68 | 0.58 | |||
B3LYPultrafine | 0.54 | |||||||||
B3PW91 | 0.54 | |||||||||
mPW1PW91 | 0.54 | |||||||||
M06-2X | 0.34 | |||||||||
PBEPBE | 0.88 | |||||||||
PBEPBEultrafine | 0.64 | |||||||||
PBE1PBE | 0.44 | |||||||||
HSEh1PBE | 0.54 | |||||||||
TPSSh | 0.54 | |||||||||
wB97X-D | 0.64 | 0.54 | 0.54 | 0.44 | 0.64 | 0.64 | 0.54 | |||
B97D3 | 0.64 | |||||||||
Moller Plesset perturbation | MP2 | 1.38 | 0.88 | 1.28 | 0.88 | 1.48 | 1.48 | 0.68 | ||
MP2=FULL | 0.44 | |||||||||
ROMP2 | 0.43 | |||||||||
MP3 | 0.41 | |||||||||
MP3=FULL | 0.41 | |||||||||
MP4 | 0.41 | |||||||||
MP4=FULL | 0.41 | |||||||||
B2PLYP | 0.54 | |||||||||
B2PLYP=FULL | 0.54 | |||||||||
B2PLYP=FULLultrafine | 0.54 | |||||||||
Configuration interaction | CID | 0.44 | ||||||||
CISD | 0.44 | |||||||||
Quadratic configuration interaction | QCISD | 0.34 | ||||||||
QCISD(T) | 0.44 | |||||||||
QCISD(T)=FULL | 0.54 | |||||||||
Coupled Cluster | CCD | 0.34 | ||||||||
CCSD | 0.34 | |||||||||
CCSD=FULL | 0.34 | |||||||||
CCSD(T) | 0.44 | |||||||||
CCSD(T)=FULL | 0.44 |