IV.D.4. (XII.A.2.) |
Comparison of experiment and theory for aHNN
Species with coordinate aHNNSpecies | Name |
C3H4N2 | 1H-Pyrazole |
C2H3N3 | 1H-1,2,4-Triazole |
N2H4 | Hydrazine |
N2H4+ | hydrazine cation |
HN3 | hydrogen azide |
HN3+ | Hydrazoic acid cation |
N2H2 | (E)-diazene |
N2H2+ | trans-diazene cation |
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 | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 4.88 | 3.38 | 3.38 | 5.18 | 2.78 | 2.88 | 5.71 | 2.78 | 2.98 | 2.88 | 2.98 | 3.18 | 2.98 | 2.88 | 3.07 | 2.98 | 2.98 | 3.07 | 3.73 | 3.53 | 6.21 | 2.98 |
ROHF | 5.81 | 5.81 | 2.71 | 5.81 | 5.91 | 5.61 | 5.61 | 6.21 | 5.71 | 5.91 | 6.51 | 5.91 | 5.71 | 6.21 | 5.81 | 5.71 | 6.21 | 5.81 | |||||
density functional | LSDA | 7.13 | 0.83 | 0.83 | 2.23 | 1.23 | 1.43 | 0.93 | 2.87 | 1.03 | 1.13 | 3.74 | 3.66 | 1.83 | 0.93 | 1.23 | 3.06 | ||||||
BLYP | 9.18 | 2.88 | 2.88 | 4.48 | 2.78 | 2.68 | 2.48 | 2.28 | 2.38 | 2.48 | 2.65 | 2.47 | 2.78 | 2.28 | 2.66 | 2.27 | 3.91 | 3.31 | |||||
B1B95 | 7.98 | 2.78 | 2.78 | 5.88 | 2.48 | 2.48 | 2.68 | 2.38 | 2.48 | 2.38 | 2.95 | 2.67 | 2.58 | 2.38 | 2.48 | 2.67 | 4.51 | 3.91 | |||||
B3LYP | 8.08 | 2.58 | 2.58 | 5.18 | 2.48 | 2.48 | 2.58 | 2.28 | 2.57 | 2.38 | 2.66 | 2.78 | 2.58 | 2.28 | 2.37 | 2.57 | 2.28 | 2.47 | 2.83 | 2.13 | 4.11 | 3.51 | |
B3LYPultrafine | 2.67 | 2.48 | 2.67 | 2.77 | 2.47 | 4.11 | 2.85 | 2.57 | 2.67 | 2.28 | 2.57 | 2.68 | 4.11 | 3.51 | |||||||||
B3PW91 | 8.57 | 2.68 | 2.68 | 5.78 | 2.48 | 2.48 | 2.68 | 2.28 | 2.57 | 2.38 | 2.85 | 2.67 | 2.58 | 2.28 | 2.76 | 3.05 | 4.21 | 3.61 | |||||
mPW1PW91 | 8.37 | 2.78 | 2.87 | 5.78 | 2.48 | 2.48 | 2.68 | 2.38 | 2.48 | 2.38 | 2.95 | 2.67 | 2.58 | 2.47 | 2.48 | 2.57 | 4.41 | 3.71 | |||||
M06-2X | 8.07 | 3.07 | 2.98 | 5.97 | 2.88 | 2.77 | 2.87 | 2.67 | 2.77 | 2.77 | 3.15 | 2.77 | 2.97 | 2.77 | 2.77 | 2.87 | 5.21 | 4.81 | |||||
PBEPBE | 9.67 | 2.68 | 2.87 | 5.87 | 2.58 | 2.58 | 2.58 | 2.28 | 2.38 | 2.48 | 2.75 | 2.57 | 2.68 | 2.28 | 2.47 | 2.37 | 3.81 | 3.31 | |||||
PBEPBEultrafine | 2.87 | 2.58 | 2.77 | 2.67 | 2.47 | 3.81 | 2.75 | 2.57 | 2.87 | 2.47 | 2.57 | 2.37 | 3.81 | 3.31 | |||||||||
PBE1PBE | 8.37 | 2.87 | 2.87 | 6.27 | 2.48 | 2.67 | 2.87 | 2.47 | 2.67 | 2.57 | 2.95 | 2.77 | 2.77 | 2.47 | 2.67 | 2.57 | 4.41 | 3.71 | |||||
HSEh1PBE | 8.37 | 3.08 | 2.97 | 6.27 | 2.57 | 2.67 | 2.98 | 2.47 | 2.57 | 2.47 | 2.95 | 2.67 | 2.67 | 2.68 | 2.67 | 2.57 | 4.31 | 3.61 | |||||
TPSSh | 10.25 | 2.87 | 2.87 | 4.67 | 2.58 | 2.77 | 2.88 | 2.57 | 3.05 | 2.58 | 2.85 | 2.57 | 2.97 | 2.48 | 2.85 | 2.57 | 2.47 | 2.85 | 4.61 | 4.01 | |||
wB97X-D | 9.55 | 3.55 | 3.98 | 7.05 | 2.68 | 3.15 | 2.88 | 2.95 | 2.68 | 3.05 | 3.05 | 2.78 | 3.08 | 2.58 | 3.05 | 3.15 | 2.68 | 2.64 | 4.81 | 4.21 | |||
B97D3 | 10.95 | 2.78 | 3.15 | 5.95 | 2.48 | 3.05 | 2.48 | 2.85 | 2.38 | 2.95 | 2.18 | 2.28 | 3.15 | 2.28 | 2.65 | 2.85 | 2.18 | 2.75 | 4.01 | 2.75 | |||
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 | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 9.07 | 2.28 | 2.28 | 3.48 | 2.48 | 2.58 | 2.58 | 2.38 | 2.78 | 2.48 | 2.85 | 2.88 | 2.88 | 2.67 | 2.47 | 2.77 | 2.77 | 2.06 | 3.63 | 2.93 | 4.91 | 4.41 |
MP2=FULL | 6.57 | 2.37 | 2.37 | 3.77 | 2.48 | 2.58 | 2.48 | 2.28 | 2.87 | 2.57 | 2.75 | 2.67 | 3.07 | 2.57 | 2.37 | 2.67 | 2.57 | 2.06 | 3.63 | 2.73 | 4.81 | 3.71 | |
ROMP2 | 14.51 | 2.71 | 2.71 | 1.01 | 3.81 | 4.41 | 4.21 | 3.51 | 5.21 | 4.21 | 4.01 | 4.61 | 5.31 | 4.51 | 4.91 | 4.91 | 4.31 | ||||||
MP3 | 2.78 | 2.78 | 2.34 | 2.06 | 2.16 | 1.86 | |||||||||||||||||
MP3=FULL | 2.54 | 2.54 | 4.74 | 2.58 | 2.44 | 2.88 | 2.44 | 2.34 | 2.34 | 2.44 | 2.06 | 2.16 | 1.96 | 2.34 | 2.34 | ||||||||
MP4 | 4.82 | 2.47 | 2.67 | 2.44 | 2.87 | 2.83 | 2.34 | 2.16 | 2.56 | 2.67 | 2.16 | 2.06 | |||||||||||
MP4=FULL | 2.46 | 2.36 | 2.26 | 2.34 | 2.56 | 2.06 | 2.16 | 1.96 | |||||||||||||||
B2PLYP | 8.27 | 2.47 | 2.47 | 4.67 | 2.67 | 2.67 | 2.67 | 2.37 | 2.57 | 2.57 | 2.75 | 2.57 | 2.77 | 2.48 | 2.57 | 2.37 | 4.41 | 3.81 | |||||
B2PLYP=FULL | 8.27 | 4.17 | 2.47 | 4.67 | 2.67 | 2.57 | 3.07 | 2.37 | 2.57 | 2.47 | 2.85 | 2.57 | 2.77 | 2.37 | 2.57 | 2.37 | 4.31 | 3.61 | |||||
B2PLYP=FULLultrafine | 9.25 | 2.75 | 2.75 | 5.45 | 2.95 | 3.05 | 2.75 | 2.95 | 2.85 | 2.85 | 2.95 | 4.81 | 3.81 | 2.95 | 3.71 | 4.31 | 3.61 | ||||||
Configuration interaction | CID | 8.63 | 2.77 | 2.77 | 4.07 | 2.68 | 2.77 | 3.83 | 3.23 | 3.35 | 6.71 | 5.71 | 6.21 | 5.61 | |||||||||
CISD | 8.23 | 2.77 | 2.77 | 3.97 | 2.68 | 2.77 | 3.73 | 3.23 | 3.25 | 6.71 | 5.71 | 6.21 | 5.61 | ||||||||||
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 | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 8.33 | 2.68 | 2.87 | 3.57 | 2.78 | 3.07 | 2.97 | 2.77 | 2.98 | 2.87 | 3.25 | 3.07 | 3.37 | 2.97 | 3.07 | 2.97 | 6.41 | 5.71 | ||||
QCISD(T) | 2.97 | 1.52 | 0.92 | 2.77 | 1.42 | 1.22 | 3.15 | 2.97 | 3.37 | 2.97 | 3.07 | 2.77 | 6.11 | 5.51 | |||||||||
QCISD(T)=FULL | 2.87 | 2.87 | 3.05 | 3.37 | 2.77 | 2.67 | 3.07 | 2.67 | 2.57 | 6.01 | 5.01 | ||||||||||||
QCISD(TQ) | 1.22 | 0.92 | 1.92 | 1.12 | 1.12 | 0.72 | |||||||||||||||||
QCISD(TQ)=FULL | 1.22 | 0.92 | 1.82 | 0.92 | 1.12 | 0.52 | |||||||||||||||||
Coupled Cluster | CCD | 9.23 | 2.87 | 2.87 | 3.67 | 2.88 | 3.07 | 3.07 | 2.87 | 3.27 | 2.87 | 3.35 | 3.07 | 3.37 | 2.97 | 3.07 | 2.87 | 4.23 | 3.53 | 6.51 | 5.91 | ||
CCSD | 3.07 | 3.73 | 3.53 | 2.77 | 4.03 | 2.97 | 3.25 | 3.07 | 3.37 | 2.97 | 2.77 | 3.07 | 2.97 | 3.23 | 6.51 | 5.91 | |||||||
CCSD=FULL | 2.97 | 2.87 | 3.25 | 3.07 | 3.37 | 2.87 | 2.77 | 3.07 | 2.87 | 3.03 | 6.41 | 5.41 | |||||||||||
CCSD(T) | 2.97 | 3.07 | 2.97 | 2.77 | 3.17 | 2.97 | 3.15 | 3.07 | 3.47 | 2.97 | 2.77 | 3.07 | 2.77 | 3.15 | 4.23 | 3.53 | 6.21 | 5.61 | |||||
CCSD(T)=FULL | 2.87 | 3.05 | 2.97 | 3.37 | 2.77 | 2.67 | 3.07 | 2.67 | 3.05 | 4.13 | 3.33 | 6.11 | 5.01 | ||||||||||
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 | cc-pCVDZ | cc-pCVTZ | 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 | 4.98 | 3.18 | 4.48 | 2.98 | 4.98 | 4.98 | 2.88 | ||
ROHF | 5.71 | |||||||||
density functional | BLYP | 3.31 | ||||||||
B1B95 | 5.98 | 2.68 | 3.81 | |||||||
B3LYP | 4.98 | 2.98 | 4.08 | 2.58 | 5.08 | 4.98 | 2.58 | |||
B3LYPultrafine | 3.51 | |||||||||
B3PW91 | 3.51 | |||||||||
mPW1PW91 | 3.71 | |||||||||
M06-2X | 4.71 | |||||||||
PBEPBE | 2.58 | |||||||||
PBEPBEultrafine | 3.31 | |||||||||
PBE1PBE | 3.71 | |||||||||
HSEh1PBE | 3.51 | |||||||||
TPSSh | 4.11 | |||||||||
wB97X-D | 6.95 | 3.55 | 5.75 | 3.15 | 6.55 | 6.45 | 4.11 | |||
B97D3 | 3.41 | |||||||||
Moller Plesset perturbation | MP2 | 3.38 | 3.18 | 2.98 | 2.98 | 3.28 | 3.18 | 2.48 | ||
MP2=FULL | 4.21 | |||||||||
ROMP2 | 4.41 | |||||||||
B2PLYP | 3.91 | |||||||||
B2PLYP=FULL | 3.81 | |||||||||
B2PLYP=FULLultrafine | 3.81 | |||||||||
Configuration interaction | CID | 5.61 | ||||||||
CISD | 5.61 | |||||||||
Quadratic configuration interaction | QCISD | 5.81 | ||||||||
QCISD(T) | 5.61 | |||||||||
QCISD(T)=FULL | 5.51 | |||||||||
Coupled Cluster | CCD | 6.01 | ||||||||
CCSD | 5.91 | |||||||||
CCSD=FULL | 5.81 | |||||||||
CCSD(T) | 5.71 | |||||||||
CCSD(T)=FULL | 5.61 |