IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)
Isomers of H3NO
2015 06 30 15:39index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | NH2OH | 7803498 | hydroxylamine | 0.0 | |
b | NH3O | 38544488 | Ammonia Oxide |
composite | CBS-Q | 0.0 a 106.1 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 242.8 b |
0.0 a 109.2 b |
0.0 a 109.2 b |
0.0 a 84.1 b |
0.0 a 119.7 b |
0.0 a 126.2 b |
0.0 a 109.6 b |
0.0 a 112.8 b |
0.0 a 122.3 b |
0.0 a 123.8 b |
0.0 a 114.2 b |
0.0 a 125.4 b |
0.0 a 114.3 b |
0.0 a 109.7 b |
0.0 a 104.8 b |
0.0 a 106.3 b |
0.0 a 106.8 b |
0.0 a 106.4 b |
|
density functional | LSDA | 0.0 a 206.3 b |
0.0 a 113.6 b |
0.0 a 113.6 b |
0.0 a 87.7 b |
0.0 a 96.4 b |
0.0 a 103.0 b |
0.0 a 89.0 b |
0.0 a 86.7 b |
0.0 a 98.3 b |
0.0 a 102.3 b |
0.0 a 91.9 b |
0.0 a 100.1 b |
0.0 a 94.4 b |
0.0 a 84.4 b |
0.0 a 85.8 b |
||||
BLYP | 0.0 a 225.4 b |
0.0 a 127.6 b |
0.0 a 127.6 b |
0.0 a 97.7 b |
0.0 a 107.9 b |
0.0 a 114.2 b |
0.0 a 96.2 b |
0.0 a 99.9 b |
0.0 a 110.0 b |
0.0 a 114.2 b |
0.0 a 101.9 b |
0.0 a 111.3 b |
0.0 a 105.2 b |
|||||||
B1B95 | 0.0 a 250.6 b |
0.0 a 134.4 b |
0.0 a 134.4 b |
0.0 a 99.8 b |
0.0 a 114.5 b |
0.0 a 114.5 b |
0.0 a 102.0 b |
0.0 a 105.1 b |
0.0 a 115.4 b |
0.0 a 119.1 b |
0.0 a 107.1 b |
0.0 a 119.0 b |
0.0 a 108.7 b |
0.0 a 97.4 b |
0.0 a 98.7 b |
|||||
B3LYP | 0.0 a 250.1 b |
0.0 a 134.7 b |
0.0 a 134.7 b |
0.0 a 100.3 b |
0.0 a 114.6 b |
0.0 a 120.7 b |
0.0 a 100.5 b |
0.0 a 105.5 b |
0.0 a 115.4 b |
0.0 a 119.7 b |
0.0 a 106.3 b |
0.0 a 119.0 b |
0.0 a 108.7 b |
0.0 a 102.8 b |
0.0 a 96.7 b |
0.0 a 97.7 b |
0.0 a 97.8 b |
|||
B3LYPultrafine | 0.0 a 114.6 b |
0.0 a 119.0 b |
0.0 a 108.7 b |
0.0 a 96.7 b |
0.0 a 97.7 b |
|||||||||||||||
B3PW91 | 0.0 a 244.6 b |
0.0 a 133.3 b |
0.0 a 133.3 b |
0.0 a 99.1 b |
0.0 a 111.5 b |
0.0 a 117.8 b |
0.0 a 99.5 b |
0.0 a 101.7 b |
0.0 a 112.2 b |
0.0 a 116.0 b |
0.0 a 104.2 b |
0.0 a 115.8 b |
0.0 a 105.5 b |
|||||||
mPW1PW91 | 0.0 a 250.3 b |
0.0 a 134.2 b |
0.0 a 134.2 b |
0.0 a 99.4 b |
0.0 a 112.7 b |
0.0 a 119.0 b |
0.0 a 100.4 b |
0.0 a 102.8 b |
0.0 a 113.4 b |
0.0 a 117.0 b |
0.0 a 105.4 b |
0.0 a 117.0 b |
0.0 a 106.3 b |
0.0 a 95.2 b |
0.0 a 96.8 b |
|||||
M06-2X | 0.0 a 268.6 b |
0.0 a 138.5 b |
0.0 a 138.5 b |
0.0 a 103.4 b |
0.0 a 122.2 b |
0.0 a 128.3 b |
0.0 a 108.8 b |
0.0 a 112.5 b |
0.0 a 122.4 b |
0.0 a 126.0 b |
0.0 a 112.1 b |
0.0 a 128.6 b |
0.0 a 113.1 b |
0.0 a 104.9 b |
0.0 a 103.1 b |
|||||
PBEPBE | 0.0 a 216.3 b |
0.0 a 123.7 b |
0.0 a 123.7 b |
0.0 a 93.5 b |
0.0 a 101.6 b |
0.0 a 108.2 b |
0.0 a 92.5 b |
0.0 a 92.7 b |
0.0 a 103.9 b |
0.0 a 107.8 b |
0.0 a 97.0 b |
0.0 a 104.9 b |
0.0 a 99.5 b |
0.0 a 88.2 b |
0.0 a 89.8 b |
|||||
PBEPBEultrafine | 0.0 a 101.6 b |
0.0 a 104.9 b |
0.0 a 99.5 b |
0.0 a 88.2 b |
0.0 a 89.8 b |
|||||||||||||||
PBE1PBE | 0.0 a 249.9 b |
0.0 a 134.1 b |
0.0 a 134.1 b |
0.0 a 99.3 b |
0.0 a 111.8 b |
0.0 a 111.8 b |
0.0 a 99.8 b |
0.0 a 102.0 b |
0.0 a 112.7 b |
0.0 a 116.3 b |
0.0 a 104.8 b |
0.0 a 116.3 b |
0.0 a 105.9 b |
0.0 a 94.6 b |
0.0 a 96.1 b |
|||||
HSEh1PBE | 0.0 a 249.4 b |
0.0 a 133.7 b |
0.0 a 133.7 b |
0.0 a 99.1 b |
0.0 a 111.7 b |
0.0 a 118.1 b |
0.0 a 102.1 b |
0.0 a 112.6 b |
0.0 a 116.2 b |
0.0 a 104.5 b |
0.0 a 116.2 b |
0.0 a 105.8 b |
0.0 a 94.5 b |
0.0 a 96.0 b |
||||||
TPSSh | 0.0 a 111.4 b |
0.0 a 98.2 b |
0.0 a 115.7 b |
0.0 a 104.8 b |
||||||||||||||||
wB97X-D | 0.0 a 137.0 b |
0.0 a 118.2 b |
0.0 a 104.2 b |
0.0 a 117.8 b |
0.0 a 109.2 b |
0.0 a 84.6 b |
0.0 a 110.3 b |
0.0 a 100.1 b |
||||||||||||
B97D3 | 0.0 a 127.0 b |
0.0 a 103.3 b |
0.0 a 94.1 b |
0.0 a 105.5 b |
0.0 a 91.4 b |
0.0 a 98.9 b |
0.0 a 100.5 b |
0.0 a 91.3 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 | ||
Moller Plesset perturbation | MP2 | 0.0 a 270.5 b |
0.0 a 147.9 b |
0.0 a 147.9 b |
0.0 a 112.1 b |
0.0 a 126.0 b |
0.0 a 133.8 b |
0.0 a 111.0 b |
0.0 a 116.8 b |
0.0 a 133.1 b |
0.0 a 129.8 b |
0.0 a 121.3 b |
0.0 a 137.4 b |
0.0 a 121.5 b |
0.0 a 112.3 b |
0.0 a 106.0 b |
0.0 a 106.5 b |
0.0 a 105.9 b |
||
MP2=FULL | 0.0 a 270.3 b |
0.0 a 147.9 b |
0.0 a 147.9 b |
0.0 a 112.1 b |
0.0 a 125.7 b |
0.0 a 133.5 b |
0.0 a 110.6 b |
0.0 a 116.6 b |
0.0 a 132.9 b |
0.0 a 128.3 b |
0.0 a 121.2 b |
0.0 a 137.3 b |
0.0 a 119.9 b |
0.0 a 111.9 b |
0.0 a 105.9 b |
0.0 a 105.0 b |
0.0 a 105.4 b |
|||
MP3 | 0.0 a 127.4 b |
|||||||||||||||||||
MP3=FULL | 0.0 a 127.2 b |
0.0 a 113.1 b |
||||||||||||||||||
MP4 | 0.0 a 142.1 b |
0.0 a 124.8 b |
0.0 a 132.4 b |
0.0 a 120.5 b |
0.0 a 137.1 b |
0.0 a 121.6 b |
0.0 a 104.2 b |
0.0 a 105.5 b |
||||||||||||
MP4=FULL | 0.0 a 142.1 b |
0.0 a 124.5 b |
0.0 a 132.2 b |
0.0 a 137.0 b |
0.0 a 119.9 b |
0.0 a 105.0 b |
0.0 a 103.9 b |
|||||||||||||
Configuration interaction | CID | 0.0 a 136.3 b |
0.0 a 136.3 b |
0.0 a 101.0 b |
0.0 a 125.6 b |
0.0 a 117.7 b |
||||||||||||||
CISD | 0.0 a 134.3 b |
0.0 a 134.3 b |
0.0 a 98.1 b |
0.0 a 124.4 b |
0.0 a 116.6 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 | ||
Quadratic configuration interaction | QCISD | 0.0 a 137.6 b |
0.0 a 137.6 b |
0.0 a 99.7 b |
0.0 a 124.4 b |
0.0 a 132.0 b |
0.0 a 109.8 b |
0.0 a 115.8 b |
0.0 a 131.2 b |
0.0 a 128.2 b |
0.0 a 119.6 b |
0.0 a 135.8 b |
0.0 a 120.1 b |
0.0 a 105.1 b |
0.0 a 106.0 b |
|||||
QCISD(T) | 0.0 a 123.8 b |
0.0 a 119.7 b |
0.0 a 136.2 b |
0.0 a 120.9 b |
0.0 a 105.2 b |
0.0 a 105.6 b |
||||||||||||||
Coupled Cluster | CCD | 0.0 a 141.3 b |
0.0 a 141.3 b |
0.0 a 104.6 b |
0.0 a 127.5 b |
0.0 a 135.2 b |
0.0 a 113.3 b |
0.0 a 118.9 b |
0.0 a 134.5 b |
0.0 a 130.8 b |
0.0 a 122.5 b |
0.0 a 139.2 b |
0.0 a 122.3 b |
0.0 a 108.6 b |
0.0 a 108.9 b |
|||||
CCSD | 0.0 a 125.1 b |
0.0 a 120.3 b |
0.0 a 136.8 b |
0.0 a 120.7 b |
0.0 a 112.0 b |
0.0 a 106.1 b |
0.0 a 106.8 b |
|||||||||||||
CCSD=FULL | 0.0 a 124.8 b |
0.0 a 120.3 b |
0.0 a 136.7 b |
0.0 a 119.2 b |
0.0 a 111.7 b |
0.0 a 106.0 b |
0.0 a 105.6 b |
|||||||||||||
CCSD(T) | 0.0 a 124.0 b |
0.0 a 120.0 b |
0.0 a 136.7 b |
0.0 a 121.2 b |
0.0 a 111.7 b |
0.0 a 105.7 b |
0.0 a 106.0 b |
0.0 a 105.4 b |
||||||||||||
CCSD(T)=FULL | 0.0 a 123.8 b |
0.0 a 119.9 b |
0.0 a 136.5 b |
0.0 a 119.6 b |
0.0 a 111.4 b |
0.0 a 105.5 b |
0.0 a 104.6 b |
0.0 a 104.8 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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 75.4 b |
0.0 a 106.3 b |
0.0 a 76.0 b |
0.0 a 104.8 b |
0.0 a 86.3 b |
0.0 a 86.4 b |
0.0 a 110.9 b |
||
density functional | B3LYP | 0.0 a 83.8 b |
0.0 a 103.4 b |
0.0 a 82.9 b |
0.0 a 102.2 b |
0.0 a 93.7 b |
0.0 a 93.8 b |
0.0 a 103.9 b |
||
PBEPBE | 0.0 a 95.3 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 97.5 b |
0.0 a 112.6 b |
0.0 a 96.2 b |
0.0 a 110.6 b |
0.0 a 108.2 b |
0.0 a 108.2 b |
0.0 a 116.3 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.