IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)
Isomers of CH5N2O+
2015 06 30 15:39index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | CH5N2O+ | 9000810 | urea, N-protonated | ||
b | H2NCOHNH2+ | 952102862 | urea, protonated |
composite | G1 | 0.0 a -62.5 b |
---|---|---|
G2MP2 | 0.0 a -63.3 b |
|
G2 | 0.0 a -63.6 b |
|
G3 | 0.0 a -67.0 b |
|
G3B3 | 0.0 a -67.2 b |
|
G4 | 0.0 a -65.6 b |
|
CBS-Q | 0.0 a -65.8 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -87.7 b |
0.0 a -87.7 b |
0.0 a -107.9 b |
0.0 a -82.6 b |
0.0 a -94.6 b |
0.0 a -93.2 b |
0.0 a -73.3 b |
0.0 a -89.1 b |
0.0 a -94.2 b |
0.0 a -88.3 b |
0.0 a -90.4 b |
0.0 a -93.5 b |
0.0 a -90.9 b |
0.0 a -93.0 b |
0.0 a -93.1 b |
||
density functional | LSDA | 0.0 a -35.1 b |
0.0 a -57.1 b |
0.0 a -71.4 b |
0.0 a -71.6 b |
0.0 a -71.5 b |
0.0 a -72.0 b |
|||||||||||
BLYP | 0.0 a -18.0 b |
0.0 a -39.9 b |
0.0 a -51.8 b |
0.0 a -49.7 b |
0.0 a -51.5 b |
0.0 a -53.9 b |
0.0 a -52.7 b |
|||||||||||
B1B95 | 0.0 a -44.4 b |
0.0 a -44.8 b |
0.0 a -44.8 b |
0.0 a -64.2 b |
0.0 a -57.6 b |
0.0 a -57.6 b |
0.0 a -68.0 b |
0.0 a -48.9 b |
0.0 a -65.0 b |
0.0 a -71.4 b |
0.0 a -64.7 b |
0.0 a -68.6 b |
0.0 a -70.8 b |
0.0 a -70.7 b |
0.0 a -71.2 b |
|||
B3LYP | 0.0 a -39.2 b |
0.0 a -38.9 b |
0.0 a -38.9 b |
0.0 a -58.9 b |
0.0 a -53.3 b |
0.0 a -63.2 b |
0.0 a -63.5 b |
0.0 a -44.6 b |
0.0 a -59.9 b |
0.0 a -66.6 b |
0.0 a -60.7 b |
0.0 a -64.0 b |
0.0 a -66.1 b |
0.0 a -67.0 b |
0.0 a -66.8 b |
|||
B3LYPultrafine | 0.0 a -38.9 b |
0.0 a -53.6 b |
0.0 a -63.3 b |
0.0 a -63.6 b |
0.0 a -60.6 b |
0.0 a -64.1 b |
0.0 a -66.2 b |
0.0 a -67.1 b |
0.0 a -66.8 b |
|||||||||
B3PW91 | 0.0 a -39.8 b |
0.0 a -41.3 b |
0.0 a -41.3 b |
0.0 a -60.2 b |
0.0 a -54.7 b |
0.0 a -65.0 b |
0.0 a -65.0 b |
0.0 a -46.3 b |
0.0 a -62.3 b |
0.0 a -68.2 b |
0.0 a -62.3 b |
0.0 a -65.6 b |
0.0 a -67.9 b |
0.0 a -67.8 b |
0.0 a -68.1 b |
|||
mPW1PW91 | 0.0 a -44.9 b |
0.0 a -45.4 b |
0.0 a -45.4 b |
0.0 a -63.9 b |
0.0 a -57.4 b |
0.0 a -68.0 b |
0.0 a -67.7 b |
0.0 a -48.9 b |
0.0 a -65.1 b |
0.0 a -71.0 b |
0.0 a -65.1 b |
0.0 a -68.2 b |
0.0 a -70.6 b |
0.0 a -70.2 b |
0.0 a -70.9 b |
|||
M06-2X | 0.0 a -53.2 b |
0.0 a -51.9 b |
0.0 a -51.9 b |
0.0 a -71.2 b |
0.0 a -59.7 b |
0.0 a -70.5 b |
0.0 a -70.2 b |
0.0 a -51.5 b |
0.0 a -67.6 b |
0.0 a -73.9 b |
0.0 a -67.3 b |
0.0 a -71.3 b |
0.0 a -74.3 b |
0.0 a -73.2 b |
0.0 a -74.6 b |
|||
PBEPBE | 0.0 a -21.9 b |
0.0 a -43.3 b |
0.0 a -56.4 b |
0.0 a -54.2 b |
0.0 a -56.3 b |
0.0 a -57.3 b |
0.0 a -57.2 b |
|||||||||||
PBEPBEultrafine | 0.0 a -56.6 b |
0.0 a -57.5 b |
0.0 a -57.4 b |
|||||||||||||||
PBE1PBE | 0.0 a -45.5 b |
0.0 a -45.0 b |
0.0 a -45.0 b |
0.0 a -63.7 b |
0.0 a -57.4 b |
0.0 a -57.4 b |
0.0 a -67.8 b |
0.0 a -48.9 b |
0.0 a -65.2 b |
0.0 a -71.1 b |
0.0 a -65.2 b |
0.0 a -68.3 b |
0.0 a -70.9 b |
0.0 a -70.4 b |
0.0 a -71.2 b |
|||
HSEh1PBE | 0.0 a -45.0 b |
0.0 a -45.1 b |
0.0 a -45.1 b |
0.0 a -63.6 b |
0.0 a -57.3 b |
0.0 a -67.8 b |
0.0 a -67.7 b |
0.0 a -48.8 b |
0.0 a -64.9 b |
0.0 a -70.9 b |
0.0 a -64.9 b |
0.0 a -68.2 b |
0.0 a -70.6 b |
0.0 a -70.4 b |
0.0 a -70.9 b |
|||
TPSSh | 0.0 a -32.1 b |
0.0 a -32.1 b |
0.0 a -51.9 b |
0.0 a -47.7 b |
0.0 a -57.1 b |
0.0 a -57.4 b |
0.0 a -54.8 b |
0.0 a -57.5 b |
0.0 a -59.9 b |
0.0 a -60.0 b |
0.0 a -60.4 b |
|||||||
wB97X-D | 0.0 a -44.2 b |
0.0 a -46.9 b |
0.0 a -46.9 b |
0.0 a -65.8 b |
0.0 a -58.0 b |
0.0 a -68.5 b |
0.0 a -68.2 b |
0.0 a -49.3 b |
0.0 a -65.2 b |
0.0 a -71.5 b |
0.0 a -64.7 b |
0.0 a -68.6 b |
0.0 a -70.1 b |
0.0 a -70.1 b |
0.0 a -70.1 b |
|||
B97D3 | 0.0 a -52.5 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a -13.2 b |
0.0 a -13.2 b |
0.0 a -34.3 b |
0.0 a -40.9 b |
0.0 a -51.3 b |
0.0 a -55.9 b |
0.0 a -49.7 b |
0.0 a -58.5 b |
0.0 a -53.0 b |
0.0 a -57.7 b |
|||||||
MP2=FULL | 0.0 a -13.4 b |
0.0 a -13.4 b |
0.0 a -34.4 b |
0.0 a -41.0 b |
0.0 a -51.6 b |
0.0 a -56.0 b |
0.0 a -50.2 b |
0.0 a -61.0 b |
0.0 a -53.4 b |
0.0 a -58.5 b |
||||||||
MP3 | 0.0 a -59.5 b |
0.0 a -67.7 b |
0.0 a -75.8 b |
|||||||||||||||
MP3=FULL | 0.0 a -42.9 b |
0.0 a -42.9 b |
0.0 a -64.1 b |
0.0 a -59.8 b |
0.0 a -70.6 b |
0.0 a -70.7 b |
0.0 a -50.5 b |
0.0 a -69.1 b |
0.0 a -72.5 b |
0.0 a -68.1 b |
0.0 a -78.0 b |
0.0 a -70.1 b |
0.0 a -74.7 b |
|||||
MP4 | 0.0 a -7.4 b |
0.0 a -45.3 b |
||||||||||||||||
MP4=FULL | 0.0 a -7.6 b |
0.0 a -45.7 b |
0.0 a -49.7 b |
|||||||||||||||
B2PLYP | 0.0 a -30.4 b |
0.0 a -30.4 b |
0.0 a -51.0 b |
0.0 a -48.6 b |
0.0 a -58.8 b |
0.0 a -59.4 b |
0.0 a -56.1 b |
0.0 a -62.4 b |
0.0 a -58.5 b |
0.0 a -63.0 b |
0.0 a -61.8 b |
0.0 a -63.4 b |
||||||
B2PLYP=FULL | 0.0 a -30.5 b |
0.0 a -30.5 b |
0.0 a -51.0 b |
0.0 a -48.7 b |
0.0 a -58.9 b |
0.0 a -59.5 b |
0.0 a -56.3 b |
0.0 a -62.5 b |
0.0 a -58.6 b |
0.0 a -63.7 b |
0.0 a -62.0 b |
0.0 a -63.5 b |
||||||
B2PLYP=FULLultrafine | 0.0 a -30.5 b |
0.0 a -30.5 b |
0.0 a -51.1 b |
0.0 a -59.0 b |
0.0 a -59.5 b |
0.0 a -56.4 b |
0.0 a -62.5 b |
0.0 a -62.0 b |
||||||||||
Configuration interaction | CID | 0.0 a -50.2 b |
0.0 a -50.2 b |
0.0 a -70.7 b |
0.0 a -65.8 b |
0.0 a -56.4 b |
||||||||||||
CISD | 0.0 a -47.8 b |
0.0 a -47.8 b |
0.0 a -69.0 b |
0.0 a -64.5 b |
0.0 a -55.0 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 -28.0 b |
0.0 a -28.0 b |
0.0 a -50.1 b |
0.0 a -50.3 b |
0.0 a -61.0 b |
0.0 a -64.8 b |
0.0 a -58.2 b |
0.0 a -67.4 b |
0.0 a -61.6 b |
0.0 a -66.8 b |
|||||||
QCISD(T) | 0.0 a -52.6 b |
0.0 a -62.1 b |
0.0 a -56.9 b |
0.0 a -61.9 b |
||||||||||||||
QCISD(T)=FULL | 0.0 a -53.1 b |
0.0 a -57.2 b |
||||||||||||||||
Coupled Cluster | CCD | 0.0 a -35.3 b |
0.0 a -35.3 b |
0.0 a -56.4 b |
0.0 a -55.0 b |
0.0 a -66.0 b |
0.0 a -66.0 b |
0.0 a -45.3 b |
0.0 a -63.7 b |
0.0 a -69.2 b |
0.0 a -63.3 b |
0.0 a -71.8 b |
0.0 a -65.6 b |
|||||
CCSD | 0.0 a -53.1 b |
0.0 a -67.1 b |
0.0 a -60.7 b |
0.0 a -69.6 b |
0.0 a -63.8 b |
|||||||||||||
CCSD=FULL | 0.0 a -53.3 b |
0.0 a -66.9 b |
0.0 a -61.2 b |
0.0 a -72.0 b |
||||||||||||||
CCSD(T) | 0.0 a -53.6 b |
0.0 a -63.1 b |
0.0 a -57.7 b |
|||||||||||||||
CCSD(T)=FULL | 0.0 a -54.1 b |
0.0 a -58.1 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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -109.8 b |
0.0 a -78.8 b |
0.0 a -105.2 b |
0.0 a -75.9 b |
0.0 a -112.6 b |
0.0 a -112.4 b |
0.0 a -93.6 b |
||
density functional | B3LYP | 0.0 a -63.4 b |
0.0 a -61.3 b |
0.0 a -63.7 b |
0.0 a -63.4 b |
0.0 a -67.2 b |
||||
PBEPBE | 0.0 a -57.7 b |
|||||||||
wB97X-D | 0.0 a -68.3 b |
0.0 a -65.6 b |
0.0 a -70.1 b |
0.0 a -69.9 b |
||||||
Moller Plesset perturbation | MP2 | 0.0 a -38.2 b |
0.0 a -34.0 b |
0.0 a -36.8 b |
0.0 a -36.0 b |
0.0 a -58.8 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.