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 | 0.0 | |
b | NOH | 35337598 | Hydroxyimidogen |
composite | G3B3 | 0.0 a 104.4 b |
---|---|---|
CBS-Q | 0.0 a 105.5 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 -136.9 b |
0.0 a -115.3 b |
0.0 a -115.3 b |
0.0 a -86.0 b |
0.0 a -31.6 b |
0.0 a -40.4 b |
0.0 a -39.8 b |
0.0 a -26.6 b |
0.0 a -37.7 b |
0.0 a -33.4 b |
0.0 a -38.7 b |
0.0 a -35.8 b |
0.0 a -34.9 b |
0.0 a -33.9 b |
0.0 a -36.5 b |
0.0 a -34.4 b |
0.0 a -33.7 b |
0.0 a -34.3 b |
|
ROHF | 0.0 a -98.9 b |
0.0 a -98.9 b |
0.0 a -67.6 b |
0.0 a -6.4 b |
0.0 a -15.2 b |
0.0 a -5.1 b |
0.0 a -1.1 b |
0.0 a -12.2 b |
0.0 a -12.8 b |
0.0 a -11.1 b |
0.0 a -7.4 b |
0.0 a -5.8 b |
0.0 a -9.9 b |
0.0 a -6.4 b |
0.0 a -5.4 b |
|||||
density functional | LSDA | 0.0 a 84.0 b |
0.0 a 79.6 b |
0.0 a 79.6 b |
0.0 a 92.6 b |
0.0 a 122.9 b |
0.0 a 116.1 b |
0.0 a 114.9 b |
0.0 a 128.5 b |
0.0 a 118.2 b |
0.0 a 118.8 b |
0.0 a 117.9 b |
0.0 a 118.0 b |
0.0 a 116.2 b |
||||||
BLYP | 0.0 a 57.8 b |
0.0 a 60.7 b |
0.0 a 60.7 b |
0.0 a 75.5 b |
0.0 a 105.1 b |
0.0 a 98.4 b |
0.0 a 96.8 b |
0.0 a 108.7 b |
0.0 a 99.0 b |
0.0 a 99.9 b |
0.0 a 99.5 b |
0.0 a 99.0 b |
0.0 a 98.7 b |
0.0 a 96.8 b |
0.0 a 99.2 b |
|||||
B1B95 | 0.0 a 36.5 b |
0.0 a 35.9 b |
0.0 a 35.9 b |
0.0 a 54.6 b |
0.0 a 91.7 b |
0.0 a 91.7 b |
0.0 a 83.9 b |
0.0 a 96.7 b |
0.0 a 86.0 b |
0.0 a 87.4 b |
0.0 a 86.7 b |
0.0 a 86.4 b |
0.0 a 86.3 b |
0.0 a 85.1 b |
0.0 a 86.9 b |
|||||
B3LYP | 0.0 a 33.0 b |
0.0 a 38.6 b |
0.0 a 38.6 b |
0.0 a 55.7 b |
0.0 a 89.2 b |
0.0 a 82.0 b |
0.0 a 81.5 b |
0.0 a 93.9 b |
0.0 a 83.7 b |
0.0 a 84.7 b |
0.0 a 84.4 b |
0.0 a 83.3 b |
0.0 a 84.2 b |
0.0 a 84.9 b |
0.0 a 82.0 b |
0.0 a 84.7 b |
0.0 a 85.4 b |
|||
B3LYPultrafine | 0.0 a 38.6 b |
0.0 a 89.2 b |
0.0 a 82.0 b |
0.0 a 81.5 b |
0.0 a 93.9 b |
0.0 a 84.3 b |
0.0 a 83.3 b |
0.0 a 84.2 b |
0.0 a 82.0 b |
0.0 a 84.7 b |
||||||||||
B3PW91 | 0.0 a 34.5 b |
0.0 a 34.1 b |
0.0 a 34.1 b |
0.0 a 52.2 b |
0.0 a 85.8 b |
0.0 a 78.4 b |
0.0 a 78.4 b |
0.0 a 91.5 b |
0.0 a 80.9 b |
0.0 a 81.1 b |
0.0 a 81.5 b |
0.0 a 80.8 b |
0.0 a 80.7 b |
0.0 a 79.7 b |
0.0 a 81.3 b |
|||||
mPW1PW91 | 0.0 a 25.8 b |
0.0 a 26.4 b |
0.0 a 26.4 b |
0.0 a 45.2 b |
0.0 a 79.7 b |
0.0 a 72.1 b |
0.0 a 72.0 b |
0.0 a 85.5 b |
0.0 a 74.7 b |
0.0 a 74.9 b |
0.0 a 75.1 b |
0.0 a 74.7 b |
0.0 a 74.5 b |
0.0 a 73.5 b |
0.0 a 75.0 b |
|||||
M06-2X | 0.0 a 29.4 b |
0.0 a 30.1 b |
0.0 a 30.1 b |
0.0 a 48.5 b |
0.0 a 90.9 b |
0.0 a 83.0 b |
0.0 a 82.1 b |
0.0 a 94.4 b |
0.0 a 83.6 b |
0.0 a 87.0 b |
0.0 a 84.0 b |
0.0 a 85.7 b |
0.0 a 83.5 b |
0.0 a 83.6 b |
0.0 a 83.8 b |
|||||
PBEPBE | 0.0 a 65.3 b |
0.0 a 61.1 b |
0.0 a 61.1 b |
0.0 a 76.9 b |
0.0 a 106.8 b |
0.0 a 99.7 b |
0.0 a 98.4 b |
0.0 a 111.2 b |
0.0 a 101.0 b |
0.0 a 101.2 b |
0.0 a 101.1 b |
0.0 a 101.4 b |
0.0 a 99.6 b |
0.0 a 99.2 b |
0.0 a 99.9 b |
|||||
PBEPBEultrafine | 0.0 a 61.1 b |
0.0 a 106.8 b |
0.0 a 99.7 b |
0.0 a 98.4 b |
0.0 a 111.2 b |
0.0 a 101.1 b |
0.0 a 101.3 b |
0.0 a 99.6 b |
0.0 a 99.2 b |
0.0 a 99.9 b |
||||||||||
PBE1PBE | 0.0 a 28.8 b |
0.0 a 28.7 b |
0.0 a 28.7 b |
0.0 a 47.3 b |
0.0 a 82.0 b |
0.0 a 82.0 b |
0.0 a 74.3 b |
0.0 a 87.6 b |
0.0 a 76.8 b |
0.0 a 77.2 b |
0.0 a 77.0 b |
0.0 a 76.8 b |
0.0 a 76.3 b |
0.0 a 75.7 b |
0.0 a 76.8 b |
|||||
HSEh1PBE | 0.0 a 28.1 b |
0.0 a 28.9 b |
0.0 a 28.9 b |
0.0 a 46.9 b |
0.0 a 81.7 b |
0.0 a 74.1 b |
0.0 a 74.0 b |
0.0 a 87.2 b |
0.0 a 76.5 b |
0.0 a 76.8 b |
0.0 a 76.7 b |
0.0 a 76.4 b |
0.0 a 76.2 b |
0.0 a 75.2 b |
0.0 a 76.7 b |
|||||
TPSSh | 0.0 a 38.8 b |
0.0 a 33.1 b |
0.0 a 33.1 b |
0.0 a 52.5 b |
0.0 a 85.4 b |
0.0 a 78.4 b |
0.0 a 78.1 b |
0.0 a 90.4 b |
0.0 a 80.1 b |
0.0 a 80.9 b |
0.0 a 80.4 b |
0.0 a 80.3 b |
0.0 a 80.0 b |
0.0 a 80.6 b |
0.0 a 79.0 b |
0.0 a 80.5 b |
0.0 a 81.0 b |
|||
wB97X-D | 0.0 a 29.9 b |
0.0 a 36.9 b |
0.0 a 36.9 b |
0.0 a 53.5 b |
0.0 a 87.9 b |
0.0 a 80.5 b |
0.0 a 80.6 b |
0.0 a 94.1 b |
0.0 a 83.6 b |
0.0 a 84.1 b |
0.0 a 84.5 b |
0.0 a 83.4 b |
0.0 a 84.7 b |
0.0 a 85.2 b |
0.0 a 82.4 b |
0.0 a 85.2 b |
0.0 a 85.6 b |
|||
B97D3 | 0.0 a 89.6 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 74.8 b |
0.0 a 78.2 b |
0.0 a 78.2 b |
0.0 a 90.1 b |
0.0 a 116.9 b |
0.0 a 111.3 b |
0.0 a 111.6 b |
0.0 a 125.5 b |
0.0 a 113.3 b |
0.0 a 120.6 b |
0.0 a 114.4 b |
0.0 a 111.6 b |
0.0 a 118.9 b |
0.0 a 124.1 b |
0.0 a 112.2 b |
0.0 a 120.9 b |
0.0 a 125.1 b |
||
MP2=FULL | 0.0 a 75.1 b |
0.0 a 78.5 b |
0.0 a 78.5 b |
0.0 a 90.4 b |
0.0 a 117.7 b |
0.0 a 112.1 b |
0.0 a 112.5 b |
0.0 a 126.2 b |
0.0 a 114.1 b |
0.0 a 122.0 b |
0.0 a 114.7 b |
0.0 a 112.2 b |
0.0 a 121.7 b |
0.0 a 124.8 b |
0.0 a 112.9 b |
0.0 a 125.1 b |
0.0 a 125.9 b |
|||
ROMP2 | 0.0 a 75.4 b |
0.0 a 77.6 b |
0.0 a 77.6 b |
0.0 a 90.7 b |
0.0 a 114.7 b |
0.0 a 109.0 b |
0.0 a 109.8 b |
0.0 a 123.1 b |
0.0 a 110.9 b |
0.0 a 117.0 b |
0.0 a 112.4 b |
0.0 a 109.3 b |
0.0 a 115.2 b |
0.0 a 110.4 b |
||||||
MP3 | 0.0 a 86.1 b |
0.0 a 56.8 b |
||||||||||||||||||
MP3=FULL | 0.0 a 86.8 b |
0.0 a 80.7 b |
||||||||||||||||||
MP4 | 0.0 a 110.5 b |
0.0 a 114.6 b |
||||||||||||||||||
B2PLYP | 0.0 a 43.6 b |
0.0 a 47.1 b |
0.0 a 47.1 b |
0.0 a 63.7 b |
0.0 a 95.8 b |
0.0 a 89.1 b |
0.0 a 89.1 b |
0.0 a 102.1 b |
0.0 a 91.3 b |
0.0 a 93.6 b |
0.0 a 92.1 b |
0.0 a 90.3 b |
0.0 a 92.9 b |
0.0 a 89.6 b |
0.0 a 93.9 b |
|||||
B2PLYP=FULL | 0.0 a 43.7 b |
0.0 a 47.2 b |
0.0 a 47.2 b |
0.0 a 63.8 b |
0.0 a 96.1 b |
0.0 a 89.3 b |
0.0 a 89.4 b |
0.0 a 102.3 b |
0.0 a 91.6 b |
0.0 a 94.1 b |
0.0 a 92.2 b |
0.0 a 90.5 b |
0.0 a 93.8 b |
0.0 a 89.8 b |
0.0 a 95.2 b |
|||||
B2PLYP=FULLultrafine | 0.0 a 43.7 b |
0.0 a 47.2 b |
0.0 a 47.2 b |
0.0 a 63.8 b |
0.0 a 89.3 b |
0.0 a 89.4 b |
0.0 a 102.3 b |
0.0 a 91.6 b |
0.0 a 94.1 b |
0.0 a 92.2 b |
0.0 a 89.8 b |
|||||||||
Configuration interaction | CID | 0.0 a 22.2 b |
0.0 a 22.2 b |
0.0 a 38.0 b |
0.0 a 69.3 b |
0.0 a 77.1 b |
||||||||||||||
CISD | 0.0 a 19.7 b |
0.0 a 19.7 b |
0.0 a 36.1 b |
0.0 a 68.0 b |
0.0 a 76.5 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 39.4 b |
0.0 a 39.4 b |
0.0 a 54.5 b |
0.0 a 86.5 b |
0.0 a 81.1 b |
0.0 a 80.1 b |
0.0 a 95.9 b |
0.0 a 84.7 b |
0.0 a 89.3 b |
0.0 a 85.1 b |
0.0 a 84.6 b |
0.0 a 86.5 b |
0.0 a 80.6 b |
0.0 a 86.8 b |
|||||
QCISD(T) | 0.0 a 100.1 b |
0.0 a 110.2 b |
0.0 a 99.0 b |
0.0 a 97.4 b |
0.0 a 100.8 b |
0.0 a 93.4 b |
0.0 a 101.1 b |
|||||||||||||
QCISD(T)=FULL | 0.0 a 100.8 b |
0.0 a 94.1 b |
0.0 a 98.0 b |
0.0 a 104.2 b |
0.0 a 105.4 b |
0.0 a 94.1 b |
0.0 a 106.3 b |
0.0 a 105.8 b |
||||||||||||
Coupled Cluster | CCD | 0.0 a 45.2 b |
0.0 a 45.2 b |
0.0 a 59.1 b |
0.0 a 90.2 b |
0.0 a 84.5 b |
0.0 a 83.6 b |
0.0 a 98.7 b |
0.0 a 86.8 b |
0.0 a 93.7 b |
0.0 a 87.3 b |
0.0 a 87.3 b |
0.0 a 90.0 b |
0.0 a 84.7 b |
0.0 a 91.1 b |
|||||
CCSD | 0.0 a 87.3 b |
0.0 a 90.1 b |
0.0 a 85.5 b |
0.0 a 85.3 b |
0.0 a 87.1 b |
0.0 a 90.3 b |
0.0 a 81.8 b |
0.0 a 87.5 b |
0.0 a 90.6 b |
|||||||||||
CCSD=FULL | 0.0 a 88.0 b |
0.0 a 91.7 b |
0.0 a 85.7 b |
0.0 a 85.8 b |
0.0 a 90.4 b |
0.0 a 91.2 b |
0.0 a 82.4 b |
0.0 a 92.7 b |
||||||||||||
CCSD(T) | 0.0 a 100.7 b |
0.0 a 95.2 b |
0.0 a 110.7 b |
0.0 a 99.5 b |
0.0 a 98.0 b |
0.0 a 101.4 b |
0.0 a 104.8 b |
0.0 a 94.3 b |
0.0 a 101.8 b |
0.0 a 105.1 b |
||||||||||
CCSD(T)=FULL | 0.0 a 101.4 b |
0.0 a 99.8 b |
0.0 a 98.5 b |
0.0 a 104.8 b |
0.0 a 105.9 b |
0.0 a 94.9 b |
0.0 a 106.9 b |
0.0 a 106.4 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 -98.1 b |
0.0 a -41.3 b |
0.0 a -99.8 b |
0.0 a -39.8 b |
0.0 a -97.4 b |
0.0 a -97.5 b |
0.0 a -34.6 b |
||
density functional | B3LYP | 0.0 a 31.3 b |
0.0 a 66.9 b |
0.0 a 31.5 b |
0.0 a 68.3 b |
0.0 a 44.0 b |
0.0 a 44.3 b |
0.0 a 84.8 b |
||
PBEPBE | 0.0 a 100.3 b |
|||||||||
wB97X-D | 0.0 a 39.4 b |
0.0 a 75.4 b |
0.0 a 40.0 b |
0.0 a 77.4 b |
0.0 a 43.8 b |
0.0 a 44.1 b |
||||
Moller Plesset perturbation | MP2 | 0.0 a 79.1 b |
0.0 a 109.2 b |
0.0 a 84.0 b |
0.0 a 111.9 b |
0.0 a 82.9 b |
0.0 a 83.5 b |
0.0 a 119.4 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.