IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)
Isomers of CH4NO2+
2015 06 30 15:39index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | NH3COOH+ | 9000833 | protonated Carbamic acid | ||
b | NH2COOH2+ | 271587032 | Carbamic acid, O-protonated |
composite | G1 | 0.0 a -41.3 b |
---|---|---|
G2MP2 | 0.0 a -42.8 b |
|
G2 | 0.0 a -43.1 b |
|
G3 | 0.0 a -45.5 b |
|
G3B3 | 0.0 a -43.7 b |
|
G4 | 0.0 a -43.2 b |
|
CBS-Q | 0.0 a -44.7 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -59.8 b |
0.0 a -62.3 b |
0.0 a -62.3 b |
0.0 a -74.9 b |
0.0 a -55.5 b |
0.0 a -67.4 b |
0.0 a -66.1 b |
0.0 a -45.8 b |
0.0 a -62.0 b |
0.0 a -69.0 b |
0.0 a -60.8 b |
0.0 a -63.3 b |
0.0 a -68.3 b |
0.0 a -65.8 b |
0.0 a -68.3 b |
0.0 a -68.5 b |
|
density functional | LSDA | 0.0 a -25.5 b |
0.0 a -25.5 b |
0.0 a -37.4 b |
0.0 a -39.3 b |
0.0 a -49.0 b |
0.0 a -48.9 b |
0.0 a -30.2 b |
0.0 a -47.0 b |
0.0 a -54.9 b |
0.0 a -47.1 b |
0.0 a -51.1 b |
0.0 a -54.9 b |
0.0 a -55.3 b |
0.0 a -55.4 b |
|||
BLYP | 0.0 a -3.1 b |
0.0 a -8.4 b |
0.0 a -8.4 b |
0.0 a -23.4 b |
0.0 a -24.1 b |
0.0 a -33.4 b |
0.0 a -33.7 b |
0.0 a -15.2 b |
0.0 a -30.5 b |
0.0 a -38.4 b |
0.0 a -30.7 b |
0.0 a -35.2 b |
0.0 a -37.8 b |
0.0 a -39.8 b |
0.0 a -38.9 b |
|||
B1B95 | 0.0 a -22.5 b |
0.0 a -27.6 b |
0.0 a -27.6 b |
0.0 a -40.8 b |
0.0 a -37.4 b |
0.0 a -37.4 b |
0.0 a -47.4 b |
0.0 a -28.4 b |
0.0 a -44.8 b |
0.0 a -52.4 b |
0.0 a -44.1 b |
0.0 a -48.4 b |
0.0 a -51.9 b |
0.0 a -51.6 b |
0.0 a -52.3 b |
|||
B3LYP | 0.0 a -19.2 b |
0.0 a -23.3 b |
0.0 a -23.3 b |
0.0 a -37.2 b |
0.0 a -34.4 b |
0.0 a -44.4 b |
0.0 a -44.1 b |
0.0 a -25.4 b |
0.0 a -41.2 b |
0.0 a -49.0 b |
0.0 a -41.1 b |
0.0 a -45.2 b |
0.0 a -48.4 b |
0.0 a -49.0 b |
0.0 a -49.0 b |
|||
B3LYPultrafine | 0.0 a -23.4 b |
0.0 a -34.5 b |
0.0 a -44.5 b |
0.0 a -44.3 b |
0.0 a -25.5 b |
0.0 a -41.2 b |
0.0 a -45.3 b |
0.0 a -48.5 b |
0.0 a -49.1 b |
0.0 a -49.1 b |
||||||||
B3PW91 | 0.0 a -19.2 b |
0.0 a -25.0 b |
0.0 a -25.0 b |
0.0 a -37.8 b |
0.0 a -35.3 b |
0.0 a -45.7 b |
0.0 a -45.2 b |
0.0 a -26.6 b |
0.0 a -42.9 b |
0.0 a -50.0 b |
0.0 a -42.3 b |
0.0 a -46.1 b |
0.0 a -49.7 b |
0.0 a -49.5 b |
0.0 a -50.0 b |
|||
mPW1PW91 | 0.0 a -23.0 b |
0.0 a -28.0 b |
0.0 a -28.0 b |
0.0 a -40.5 b |
0.0 a -37.2 b |
0.0 a -47.8 b |
0.0 a -47.1 b |
0.0 a -28.3 b |
0.0 a -44.9 b |
0.0 a -52.1 b |
0.0 a -44.3 b |
0.0 a -48.0 b |
0.0 a -51.7 b |
0.0 a -51.2 b |
0.0 a -52.1 b |
|||
M06-2X | 0.0 a -31.6 b |
0.0 a -32.8 b |
0.0 a -32.8 b |
0.0 a -37.6 b |
0.0 a -48.2 b |
0.0 a -47.7 b |
0.0 a -29.0 b |
0.0 a -45.3 b |
0.0 a -53.3 b |
0.0 a -45.2 b |
0.0 a -48.4 b |
0.0 a -53.6 b |
0.0 a -51.6 b |
0.0 a -54.0 b |
||||
PBEPBE | 0.0 a -5.9 b |
0.0 a -11.4 b |
0.0 a -11.4 b |
0.0 a -25.1 b |
0.0 a -26.4 b |
0.0 a -36.3 b |
0.0 a -36.3 b |
0.0 a -17.9 b |
0.0 a -34.1 b |
0.0 a -41.4 b |
0.0 a -33.9 b |
0.0 a -38.1 b |
0.0 a -41.3 b |
0.0 a -42.1 b |
0.0 a -42.1 b |
|||
PBEPBEultrafine | 0.0 a -11.5 b |
0.0 a -26.5 b |
0.0 a -36.4 b |
0.0 a -36.4 b |
0.0 a -18.0 b |
0.0 a -33.9 b |
0.0 a -38.1 b |
0.0 a -41.4 b |
0.0 a -42.2 b |
0.0 a -42.3 b |
||||||||
PBE1PBE | 0.0 a -23.6 b |
0.0 a -27.6 b |
0.0 a -27.6 b |
0.0 a -40.3 b |
0.0 a -37.1 b |
0.0 a -37.1 b |
0.0 a -47.1 b |
0.0 a -28.3 b |
0.0 a -44.9 b |
0.0 a -52.1 b |
0.0 a -44.3 b |
0.0 a -48.0 b |
0.0 a -51.9 b |
0.0 a -51.3 b |
0.0 a -52.3 b |
|||
HSEh1PBE | 0.0 a -23.3 b |
0.0 a -27.8 b |
0.0 a -27.8 b |
0.0 a -40.3 b |
0.0 a -37.0 b |
0.0 a -47.6 b |
0.0 a -47.1 b |
0.0 a -28.3 b |
0.0 a -44.8 b |
0.0 a -52.1 b |
0.0 a -44.2 b |
0.0 a -48.0 b |
0.0 a -51.7 b |
0.0 a -51.4 b |
0.0 a -52.2 b |
|||
TPSSh | 0.0 a -17.3 b |
0.0 a -17.3 b |
0.0 a -31.3 b |
0.0 a -29.2 b |
0.0 a -39.0 b |
0.0 a -38.9 b |
0.0 a -20.9 b |
0.0 a -36.3 b |
0.0 a -39.4 b |
0.0 a -43.2 b |
0.0 a -43.0 b |
0.0 a -43.7 b |
||||||
wB97X-D | 0.0 a -21.8 b |
0.0 a -28.8 b |
0.0 a -28.8 b |
0.0 a -41.1 b |
0.0 a -37.1 b |
0.0 a -47.5 b |
0.0 a -46.6 b |
0.0 a -28.1 b |
0.0 a -44.2 b |
0.0 a -51.7 b |
0.0 a -43.1 b |
0.0 a -47.3 b |
0.0 a -50.3 b |
0.0 a -50.2 b |
0.0 a -50.5 b |
|||
B97D3 | 0.0 a -38.1 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 29.0 b |
0.0 a 5.3 b |
0.0 a 5.3 b |
0.0 a -7.4 b |
0.0 a -16.3 b |
0.0 a -27.1 b |
0.0 a -26.9 b |
0.0 a -6.6 b |
0.0 a -26.5 b |
0.0 a -33.9 b |
0.0 a -24.0 b |
0.0 a -26.9 b |
0.0 a -36.9 b |
0.0 a -31.4 b |
0.0 a -36.3 b |
||
MP2=FULL | 0.0 a 29.0 b |
0.0 a 5.1 b |
0.0 a 5.1 b |
0.0 a -7.5 b |
0.0 a -16.7 b |
0.0 a -27.5 b |
0.0 a -27.2 b |
0.0 a -7.4 b |
0.0 a -27.3 b |
0.0 a -33.4 b |
0.0 a -24.4 b |
0.0 a -27.3 b |
0.0 a -39.2 b |
0.0 a -31.8 b |
0.0 a -36.8 b |
|||
MP3 | 0.0 a -32.9 b |
0.0 a -43.6 b |
0.0 a -40.3 b |
0.0 a -42.4 b |
0.0 a -52.1 b |
|||||||||||||
MP3=FULL | 0.0 a -18.5 b |
0.0 a -18.5 b |
0.0 a -32.4 b |
0.0 a -33.2 b |
0.0 a -44.1 b |
0.0 a -43.8 b |
0.0 a -23.9 b |
0.0 a -43.2 b |
0.0 a -47.8 b |
0.0 a -40.6 b |
0.0 a -42.8 b |
0.0 a -54.1 b |
0.0 a -46.6 b |
|||||
MP4 | 0.0 a 9.2 b |
0.0 a -13.8 b |
0.0 a -22.6 b |
0.0 a -20.1 b |
0.0 a -23.7 b |
0.0 a -33.3 b |
0.0 a -30.7 b |
0.0 a -32.9 b |
||||||||||
MP4=FULL | 0.0 a 9.0 b |
0.0 a -14.1 b |
0.0 a -23.0 b |
0.0 a -24.1 b |
0.0 a -35.7 b |
0.0 a -29.1 b |
||||||||||||
B2PLYP | 0.0 a -2.9 b |
0.0 a -13.6 b |
0.0 a -13.6 b |
0.0 a -27.2 b |
0.0 a -27.5 b |
0.0 a -37.9 b |
0.0 a -37.7 b |
0.0 a -18.2 b |
0.0 a -35.3 b |
0.0 a -43.1 b |
0.0 a -34.4 b |
0.0 a -38.0 b |
0.0 a -43.7 b |
0.0 a -42.4 b |
0.0 a -44.1 b |
|||
B2PLYP=FULL | 0.0 a -2.9 b |
0.0 a -13.7 b |
0.0 a -13.7 b |
0.0 a -27.3 b |
0.0 a -27.6 b |
0.0 a -38.0 b |
0.0 a -37.8 b |
0.0 a -18.4 b |
0.0 a -35.6 b |
0.0 a -42.9 b |
0.0 a -34.5 b |
0.0 a -38.1 b |
0.0 a -44.4 b |
0.0 a -42.5 b |
0.0 a -44.2 b |
|||
B2PLYP=FULLultrafine | 0.0 a -2.9 b |
0.0 a -13.7 b |
0.0 a -13.7 b |
0.0 a -27.3 b |
0.0 a -38.1 b |
0.0 a -37.9 b |
0.0 a -18.4 b |
0.0 a -35.6 b |
0.0 a -42.9 b |
0.0 a -34.6 b |
0.0 a -42.6 b |
|||||||
Configuration interaction | CID | 0.0 a -25.7 b |
0.0 a -25.7 b |
0.0 a -38.8 b |
0.0 a -39.0 b |
0.0 a -29.7 b |
||||||||||||
CISD | 0.0 a -24.3 b |
0.0 a -24.3 b |
0.0 a -37.9 b |
0.0 a -38.1 b |
0.0 a -28.6 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a -6.5 b |
0.0 a -6.5 b |
0.0 a -20.8 b |
0.0 a -25.0 b |
0.0 a -35.9 b |
0.0 a -35.5 b |
0.0 a -15.2 b |
0.0 a -34.0 b |
0.0 a -41.8 b |
0.0 a -31.7 b |
0.0 a -34.3 b |
0.0 a -44.6 b |
0.0 a -39.0 b |
0.0 a -44.3 b |
|||
QCISD(T) | 0.0 a -20.3 b |
0.0 a -10.0 b |
0.0 a -27.2 b |
0.0 a -29.6 b |
0.0 a -35.2 b |
0.0 a -40.0 b |
||||||||||||
QCISD(T)=FULL | 0.0 a -20.8 b |
0.0 a -31.5 b |
0.0 a -30.0 b |
0.0 a -35.6 b |
0.0 a -40.2 b |
|||||||||||||
Coupled Cluster | CCD | 0.0 a -10.6 b |
0.0 a -10.6 b |
0.0 a -24.1 b |
0.0 a -28.2 b |
0.0 a -39.2 b |
0.0 a -38.7 b |
0.0 a -18.4 b |
0.0 a -37.6 b |
0.0 a -44.8 b |
0.0 a -35.2 b |
0.0 a -37.7 b |
0.0 a -47.7 b |
0.0 a -41.6 b |
0.0 a -47.0 b |
|||
CCSD | 0.0 a -26.9 b |
0.0 a -43.3 b |
0.0 a -33.5 b |
0.0 a -36.0 b |
0.0 a -46.1 b |
0.0 a -40.5 b |
||||||||||||
CCSD=FULL | 0.0 a -27.2 b |
0.0 a -42.4 b |
0.0 a -36.4 b |
0.0 a -40.9 b |
||||||||||||||
CCSD(T) | 0.0 a -21.1 b |
0.0 a -32.1 b |
0.0 a -10.8 b |
0.0 a -28.1 b |
0.0 a -30.3 b |
0.0 a -40.9 b |
0.0 a -35.8 b |
0.0 a -40.7 b |
||||||||||
CCSD(T)=FULL | 0.0 a -21.4 b |
0.0 a -28.4 b |
0.0 a -30.7 b |
0.0 a -43.1 b |
0.0 a -36.2 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 | aug-cc-pVDZ | aug-cc-pVTZ | 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 -74.9 b |
0.0 a -50.7 b |
0.0 a -71.0 b |
0.0 a -48.0 b |
0.0 a -78.2 b |
0.0 a -78.0 b |
0.0 a -68.6 b |
||
density functional | B3LYP | 0.0 a -39.6 b |
0.0 a -31.8 b |
0.0 a -37.6 b |
0.0 a -30.2 b |
0.0 a -40.2 b |
0.0 a -40.0 b |
0.0 a -49.1 b |
||
PBEPBE | 0.0 a -42.2 b |
|||||||||
wB97X-D | 0.0 a -41.6 b |
0.0 a -32.9 b |
0.0 a -39.2 b |
0.0 a -31.4 b |
0.0 a -43.8 b |
0.0 a -43.7 b |
||||
Moller Plesset perturbation | MP2 | 0.0 a -9.0 b |
0.0 a -10.5 b |
0.0 a -4.9 b |
0.0 a -8.4 b |
0.0 a -9.7 b |
0.0 a -9.0 b |
0.0 a -37.0 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.