IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)
Isomers of HNO+
2015 06 30 15:39index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | HNO+ | 14332286 | Nitrosyl hydride cation | ||
b | NOH+ | 35337598 | O-protonated nitric oxide |
composite | CBS-Q | 0.0 a 67.7 b |
---|
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 | 0.0 a -124.8 b |
0.0 a -16.4 b |
0.0 a -16.4 b |
0.0 a -0.0 b |
0.0 a 20.0 b |
0.0 a 13.5 b |
0.0 a 14.2 b |
0.0 a 27.4 b |
0.0 a 19.6 b |
0.0 a 21.0 b |
0.0 a 20.9 b |
0.0 a 20.4 b |
0.0 a 21.3 b |
0.0 a 21.8 b |
0.0 a 19.1 b |
0.0 a 21.3 b |
0.0 a 21.7 b |
0.0 a 21.4 b |
|
ROHF | 0.0 a -22.1 b |
0.0 a -22.1 b |
0.0 a -9.5 b |
0.0 a 13.2 b |
0.0 a 6.6 b |
0.0 a 13.5 b |
0.0 a 21.7 b |
0.0 a 13.7 b |
0.0 a 15.4 b |
0.0 a 14.2 b |
0.0 a 15.1 b |
0.0 a 15.6 b |
0.0 a 12.0 b |
0.0 a 15.1 b |
0.0 a 15.5 b |
|||||
density functional | LSDA | 0.0 a 36.9 b |
0.0 a 59.9 b |
0.0 a 59.9 b |
0.0 a 74.5 b |
0.0 a 79.4 b |
0.0 a 75.1 b |
0.0 a 75.8 b |
0.0 a 87.4 b |
0.0 a 81.3 b |
0.0 a 78.8 b |
0.0 a 79.7 b |
0.0 a 81.3 b |
0.0 a 78.8 b |
0.0 a 81.3 b |
|||||
BLYP | 0.0 a 20.0 b |
0.0 a 49.7 b |
0.0 a 49.7 b |
0.0 a 64.7 b |
0.0 a 70.4 b |
0.0 a 66.2 b |
0.0 a 66.6 b |
0.0 a 77.3 b |
0.0 a 71.5 b |
0.0 a 69.6 b |
0.0 a 73.0 b |
0.0 a 69.8 b |
0.0 a 71.6 b |
0.0 a 68.7 b |
0.0 a 71.6 b |
|||||
B1B95 | 0.0 a 14.6 b |
0.0 a 40.3 b |
0.0 a 40.3 b |
0.0 a 56.4 b |
0.0 a 65.5 b |
0.0 a 74.7 b |
0.0 a 61.1 b |
0.0 a 73.1 b |
0.0 a 66.3 b |
0.0 a 65.3 b |
0.0 a 67.9 b |
0.0 a 65.7 b |
0.0 a 66.5 b |
0.0 a 64.3 b |
0.0 a 66.5 b |
|||||
B3LYP | 0.0 a 11.8 b |
0.0 a 41.8 b |
0.0 a 41.8 b |
0.0 a 56.2 b |
0.0 a 63.9 b |
0.0 a 59.1 b |
0.0 a 59.6 b |
0.0 a 71.5 b |
0.0 a 65.0 b |
0.0 a 63.5 b |
0.0 a 66.6 b |
0.0 a 63.7 b |
0.0 a 65.4 b |
0.0 a 65.6 b |
0.0 a 62.4 b |
0.0 a 65.4 b |
0.0 a 65.6 b |
|||
B3LYPultrafine | 0.0 a 41.8 b |
0.0 a 63.9 b |
0.0 a 59.1 b |
0.0 a 59.7 b |
0.0 a 71.5 b |
0.0 a 66.7 b |
0.0 a 63.7 b |
0.0 a 65.4 b |
0.0 a 62.5 b |
0.0 a 65.5 b |
||||||||||
B3PW91 | 0.0 a 15.6 b |
0.0 a 42.1 b |
0.0 a 42.1 b |
0.0 a 57.9 b |
0.0 a 65.7 b |
0.0 a 60.8 b |
0.0 a 61.5 b |
0.0 a 73.7 b |
0.0 a 67.0 b |
0.0 a 65.3 b |
0.0 a 68.5 b |
0.0 a 66.1 b |
0.0 a 67.3 b |
0.0 a 64.7 b |
0.0 a 67.2 b |
|||||
mPW1PW91 | 0.0 a 12.6 b |
0.0 a 39.3 b |
0.0 a 39.3 b |
0.0 a 55.2 b |
0.0 a 63.7 b |
0.0 a 58.6 b |
0.0 a 59.3 b |
0.0 a 71.7 b |
0.0 a 64.8 b |
0.0 a 63.3 b |
0.0 a 66.1 b |
0.0 a 64.1 b |
0.0 a 65.0 b |
0.0 a 62.6 b |
0.0 a 64.9 b |
|||||
M06-2X | 0.0 a 6.6 b |
0.0 a 31.5 b |
0.0 a 31.5 b |
0.0 a 47.7 b |
0.0 a 59.2 b |
0.0 a 54.2 b |
0.0 a 54.9 b |
0.0 a 66.7 b |
0.0 a 59.8 b |
0.0 a 59.9 b |
0.0 a 61.7 b |
0.0 a 60.0 b |
0.0 a 60.3 b |
0.0 a 58.8 b |
0.0 a 60.2 b |
|||||
PBEPBE | 0.0 a 27.7 b |
0.0 a 52.4 b |
0.0 a 52.4 b |
0.0 a 68.9 b |
0.0 a 74.8 b |
0.0 a 70.4 b |
0.0 a 70.9 b |
0.0 a 81.9 b |
0.0 a 75.8 b |
0.0 a 73.6 b |
0.0 a 76.9 b |
0.0 a 74.7 b |
0.0 a 75.2 b |
0.0 a 73.5 b |
0.0 a 75.1 b |
|||||
PBEPBEultrafine | 0.0 a 52.5 b |
0.0 a 74.8 b |
0.0 a 70.4 b |
0.0 a 70.9 b |
0.0 a 81.9 b |
0.0 a 76.9 b |
0.0 a 74.7 b |
0.0 a 75.2 b |
0.0 a 73.5 b |
0.0 a 75.2 b |
||||||||||
PBE1PBE | 0.0 a 14.9 b |
0.0 a 40.4 b |
0.0 a 40.4 b |
0.0 a 56.4 b |
0.0 a 65.0 b |
0.0 a 65.0 b |
0.0 a 60.6 b |
0.0 a 72.9 b |
0.0 a 66.0 b |
0.0 a 64.4 b |
0.0 a 67.2 b |
0.0 a 65.4 b |
0.0 a 65.9 b |
0.0 a 63.9 b |
0.0 a 65.8 b |
|||||
HSEh1PBE | 0.0 a 14.4 b |
0.0 a 40.6 b |
0.0 a 40.6 b |
0.0 a 56.3 b |
0.0 a 64.8 b |
0.0 a 59.8 b |
0.0 a 60.5 b |
0.0 a 72.7 b |
0.0 a 65.9 b |
0.0 a 64.3 b |
0.0 a 67.2 b |
0.0 a 65.2 b |
0.0 a 65.9 b |
0.0 a 63.7 b |
0.0 a 65.8 b |
|||||
TPSSh | 0.0 a 16.3 b |
0.0 a 39.4 b |
0.0 a 39.4 b |
0.0 a 57.7 b |
0.0 a 66.2 b |
0.0 a 61.5 b |
0.0 a 62.2 b |
0.0 a 73.7 b |
0.0 a 67.1 b |
0.0 a 65.6 b |
0.0 a 68.1 b |
0.0 a 66.5 b |
0.0 a 67.4 b |
0.0 a 67.2 b |
0.0 a 65.1 b |
0.0 a 67.2 b |
0.0 a 67.2 b |
|||
wB97X-D | 0.0 a 10.5 b |
0.0 a 41.1 b |
0.0 a 41.1 b |
0.0 a 55.0 b |
0.0 a 63.1 b |
0.0 a 58.1 b |
0.0 a 58.9 b |
0.0 a 71.7 b |
0.0 a 64.8 b |
0.0 a 63.3 b |
0.0 a 67.0 b |
0.0 a 63.6 b |
0.0 a 66.2 b |
0.0 a 66.0 b |
0.0 a 62.5 b |
0.0 a 66.1 b |
0.0 a 65.9 b |
|||
B97D3 | 0.0 a 70.8 b |
|||||||||||||||||||
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 | 0.0 a 13.1 b |
0.0 a 59.0 b |
0.0 a 53.8 b |
0.0 a 66.6 b |
0.0 a 93.6 b |
0.0 a 62.9 b |
0.0 a 68.6 b |
0.0 a 60.3 b |
0.0 a 66.4 b |
0.0 a 68.4 b |
|||||||||
MP2=FULL | 0.0 a 13.2 b |
0.0 a 59.7 b |
0.0 a 54.5 b |
0.0 a 68.6 b |
0.0 a 63.4 b |
0.0 a 70.3 b |
0.0 a 70.5 b |
0.0 a 60.9 b |
0.0 a 71.3 b |
0.0 a 70.4 b |
||||||||||
ROMP2 | 0.0 a 94.8 b |
0.0 a 90.6 b |
0.0 a 92.2 b |
0.0 a 108.5 b |
0.0 a 98.6 b |
0.0 a 98.7 b |
0.0 a 100.9 b |
0.0 a 96.5 b |
0.0 a 99.3 b |
0.0 a 94.5 b |
||||||||||
MP3 | 0.0 a 46.6 b |
0.0 a 32.6 b |
0.0 a 52.5 b |
0.0 a 50.4 b |
0.0 a 53.2 b |
|||||||||||||||
MP3=FULL | 0.0 a 55.6 b |
0.0 a 55.6 b |
0.0 a 67.3 b |
0.0 a 47.3 b |
0.0 a 42.2 b |
0.0 a 42.8 b |
0.0 a 60.8 b |
0.0 a 51.3 b |
0.0 a 55.7 b |
0.0 a 52.9 b |
0.0 a 50.9 b |
0.0 a 57.0 b |
0.0 a 48.3 b |
0.0 a 58.2 b |
||||||
MP4 | 0.0 a 74.0 b |
0.0 a 50.1 b |
0.0 a 55.4 b |
0.0 a 53.1 b |
0.0 a 57.7 b |
0.0 a 57.5 b |
||||||||||||||
MP4=FULL | 0.0 a 74.1 b |
0.0 a 50.7 b |
0.0 a 56.4 b |
0.0 a 53.6 b |
0.0 a 61.4 b |
0.0 a 51.2 b |
0.0 a 62.3 b |
|||||||||||||
B2PLYP | 0.0 a 18.5 b |
0.0 a 51.0 b |
0.0 a 51.0 b |
0.0 a 66.8 b |
0.0 a 71.0 b |
0.0 a 66.3 b |
0.0 a 67.2 b |
0.0 a 80.0 b |
0.0 a 71.3 b |
0.0 a 74.2 b |
0.0 a 71.0 b |
0.0 a 72.5 b |
0.0 a 69.6 b |
0.0 a 72.6 b |
||||||
B2PLYP=FULL | 0.0 a 18.5 b |
0.0 a 51.1 b |
0.0 a 51.1 b |
0.0 a 66.8 b |
0.0 a 71.2 b |
0.0 a 66.5 b |
0.0 a 67.4 b |
0.0 a 80.1 b |
0.0 a 72.5 b |
0.0 a 71.7 b |
0.0 a 74.3 b |
0.0 a 71.2 b |
0.0 a 73.3 b |
0.0 a 69.7 b |
0.0 a 73.5 b |
|||||
B2PLYP=FULLultrafine | 0.0 a 18.5 b |
0.0 a 51.1 b |
0.0 a 51.1 b |
0.0 a 66.8 b |
0.0 a 66.5 b |
0.0 a 67.4 b |
0.0 a 80.1 b |
0.0 a 72.5 b |
0.0 a 71.7 b |
0.0 a 74.3 b |
0.0 a 69.7 b |
|||||||||
Configuration interaction | CID | 0.0 a 51.0 b |
0.0 a 51.0 b |
0.0 a 62.8 b |
0.0 a 42.3 b |
0.0 a 55.2 b |
||||||||||||||
CISD | 0.0 a 42.1 b |
0.0 a 42.1 b |
0.0 a 54.7 b |
0.0 a 46.7 b |
0.0 a 58.3 b |
|||||||||||||||
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 | 0.0 a 39.0 b |
0.0 a 39.0 b |
0.0 a 56.3 b |
0.0 a 57.8 b |
0.0 a 53.4 b |
0.0 a 54.5 b |
0.0 a 69.3 b |
0.0 a 60.5 b |
0.0 a 61.0 b |
0.0 a 62.6 b |
0.0 a 59.8 b |
0.0 a 61.0 b |
0.0 a 57.8 b |
0.0 a 60.9 b |
|||||
QCISD(T) | 0.0 a 61.3 b |
0.0 a 73.3 b |
0.0 a 66.2 b |
0.0 a 62.8 b |
0.0 a 65.3 b |
0.0 a 60.7 b |
0.0 a 65.4 b |
|||||||||||||
QCISD(T)=FULL | 0.0 a 62.0 b |
0.0 a 58.5 b |
0.0 a 63.3 b |
0.0 a 68.6 b |
0.0 a 68.1 b |
0.0 a 61.2 b |
0.0 a 69.3 b |
0.0 a 68.1 b |
||||||||||||
QCISD(TQ) | 0.0 a 66.5 b |
0.0 a 63.1 b |
0.0 a 67.6 b |
0.0 a 69.1 b |
0.0 a 70.1 b |
0.0 a 65.7 b |
0.0 a 69.1 b |
|||||||||||||
QCISD(TQ)=FULL | 0.0 a 67.1 b |
0.0 a 63.8 b |
0.0 a 68.1 b |
0.0 a 72.3 b |
0.0 a 66.1 b |
|||||||||||||||
Coupled Cluster | CCD | 0.0 a 62.8 b |
0.0 a 62.8 b |
0.0 a 74.5 b |
0.0 a 45.8 b |
0.0 a 40.6 b |
0.0 a 41.4 b |
0.0 a 59.3 b |
0.0 a 49.9 b |
0.0 a 52.2 b |
0.0 a 52.0 b |
0.0 a 49.3 b |
0.0 a 52.0 b |
0.0 a 46.5 b |
0.0 a 52.1 b |
|||||
CCSD | 0.0 a 60.0 b |
0.0 a 62.9 b |
0.0 a 64.3 b |
0.0 a 61.8 b |
0.0 a 62.6 b |
0.0 a 63.3 b |
0.0 a 59.6 b |
0.0 a 62.5 b |
0.0 a 63.2 b |
|||||||||||
CCSD=FULL | 0.0 a 60.5 b |
0.0 a 64.5 b |
0.0 a 64.7 b |
0.0 a 62.2 b |
0.0 a 65.7 b |
0.0 a 64.8 b |
0.0 a 60.1 b |
0.0 a 66.4 b |
||||||||||||
CCSD(T) | 0.0 a 62.3 b |
0.0 a 58.0 b |
0.0 a 73.9 b |
0.0 a 66.9 b |
0.0 a 63.6 b |
0.0 a 65.6 b |
0.0 a 66.5 b |
0.0 a 61.6 b |
0.0 a 65.5 b |
0.0 a 66.6 b |
||||||||||
CCSD(T)=FULL | 0.0 a -4776.7 b |
0.0 a 67.3 b |
0.0 a 64.1 b |
0.0 a 68.8 b |
0.0 a 68.3 b |
0.0 a 62.0 b |
0.0 a 69.5 b |
0.0 a 68.4 b |
||||||||||||
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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -25.4 b |
0.0 a 15.9 b |
0.0 a -23.8 b |
0.0 a 19.1 b |
0.0 a -2.6 b |
0.0 a -2.8 b |
0.0 a 21.6 b |
||
density functional | B3LYP | 0.0 a 37.8 b |
0.0 a 50.4 b |
0.0 a 38.1 b |
0.0 a 53.1 b |
0.0 a 50.4 b |
0.0 a 50.3 b |
0.0 a 65.8 b |
||
PBEPBE | 0.0 a 75.6 b |
|||||||||
wB97X-D | 0.0 a 42.0 b |
0.0 a 52.7 b |
0.0 a 42.3 b |
0.0 a 55.6 b |
0.0 a 52.0 b |
0.0 a 51.9 b |
||||
Moller Plesset perturbation | MP2 | 0.0 a 115.8 b |
0.0 a 92.9 b |
0.0 a 115.0 b |
0.0 a 67.5 b |
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
gaw refers to the group additivity method implemeted in the NIST Chemistry Webbook.
See section III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.