IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)
Isomers of CH2O
2015 06 30 15:39index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | H2CO | 50000 | Formaldehyde | 0.0 | |
b | HOCH | 19710566 | hydroxycarbene |
composite | CBS-Q | 0.0 a 220.3 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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 198.0 b |
0.0 a 195.1 b |
0.0 a 195.1 b |
0.0 a 206.4 b |
0.0 a 216.7 b |
0.0 a 205.2 b |
0.0 a 197.2 b |
0.0 a 212.9 b |
0.0 a 200.1 b |
0.0 a 204.9 b |
0.0 a 201.5 b |
0.0 a 201.2 b |
0.0 a 201.5 b |
0.0 a 201.7 b |
0.0 a 196.7 b |
0.0 a 200.4 b |
0.0 a 201.0 b |
0.0 a 200.4 b |
|
density functional | LSDA | 0.0 a 252.3 b |
0.0 a 252.3 b |
0.0 a 238.1 b |
0.0 a 227.5 b |
0.0 a 230.3 b |
0.0 a 231.2 b |
0.0 a 231.9 b |
0.0 a 228.6 b |
0.0 a 228.0 b |
0.0 a 221.6 b |
0.0 a 225.7 b |
||||||||
BLYP | 0.0 a 233.5 b |
0.0 a 238.7 b |
0.0 a 238.7 b |
0.0 a 251.5 b |
0.0 a 240.9 b |
0.0 a 231.4 b |
0.0 a 220.8 b |
0.0 a 234.7 b |
0.0 a 223.9 b |
0.0 a 224.5 b |
0.0 a 225.4 b |
0.0 a 222.1 b |
0.0 a 223.4 b |
|||||||
B1B95 | 0.0 a 242.6 b |
0.0 a 236.4 b |
0.0 a 236.4 b |
0.0 a 250.1 b |
0.0 a 240.3 b |
0.0 a 240.3 b |
0.0 a 221.0 b |
0.0 a 235.1 b |
0.0 a 223.0 b |
0.0 a 224.6 b |
0.0 a 225.3 b |
0.0 a 222.6 b |
0.0 a 222.3 b |
0.0 a 216.9 b |
0.0 a 220.5 b |
|||||
B3LYP | 0.0 a 234.5 b |
0.0 a 236.0 b |
0.0 a 236.0 b |
0.0 a 247.9 b |
0.0 a 239.1 b |
0.0 a 229.1 b |
0.0 a 219.2 b |
0.0 a 233.3 b |
0.0 a 221.8 b |
0.0 a 223.3 b |
0.0 a 223.7 b |
0.0 a 220.6 b |
0.0 a 221.6 b |
0.0 a 221.2 b |
0.0 a 214.4 b |
0.0 a 219.4 b |
0.0 a 219.8 b |
|||
B3LYPultrafine | 0.0 a 239.1 b |
0.0 a 220.6 b |
0.0 a 221.6 b |
0.0 a 214.4 b |
0.0 a 219.4 b |
|||||||||||||||
B3PW91 | 0.0 a 243.4 b |
0.0 a 236.8 b |
0.0 a 236.8 b |
0.0 a 250.1 b |
0.0 a 240.4 b |
0.0 a 230.2 b |
0.0 a 221.7 b |
0.0 a 236.1 b |
0.0 a 224.1 b |
0.0 a 225.4 b |
0.0 a 226.3 b |
0.0 a 223.5 b |
0.0 a 223.6 b |
|||||||
mPW1PW91 | 0.0 a 242.7 b |
0.0 a 235.4 b |
0.0 a 235.4 b |
0.0 a 249.1 b |
0.0 a 239.9 b |
0.0 a 229.5 b |
0.0 a 220.8 b |
0.0 a 235.8 b |
0.0 a 223.5 b |
0.0 a 224.9 b |
0.0 a 225.5 b |
0.0 a 223.2 b |
0.0 a 223.0 b |
0.0 a 217.9 b |
0.0 a 221.1 b |
|||||
M06-2X | 0.0 a 236.6 b |
0.0 a 230.2 b |
0.0 a 230.3 b |
0.0 a 242.3 b |
0.0 a 231.5 b |
0.0 a 221.5 b |
0.0 a 212.0 b |
0.0 a 227.4 b |
0.0 a 215.4 b |
0.0 a 217.1 b |
0.0 a 216.9 b |
0.0 a 213.7 b |
0.0 a 214.4 b |
0.0 a 208.0 b |
0.0 a 212.8 b |
|||||
PBEPBE | 0.0 a 247.3 b |
0.0 a 242.5 b |
0.0 a 242.5 b |
0.0 a 257.1 b |
0.0 a 244.8 b |
0.0 a 234.7 b |
0.0 a 225.0 b |
0.0 a 239.4 b |
0.0 a 227.6 b |
0.0 a 228.5 b |
0.0 a 229.3 b |
0.0 a 226.9 b |
0.0 a 226.3 b |
0.0 a 220.5 b |
0.0 a 223.7 b |
|||||
PBEPBEultrafine | 0.0 a 244.8 b |
0.0 a 226.9 b |
0.0 a 226.3 b |
0.0 a 220.5 b |
0.0 a 223.7 b |
|||||||||||||||
PBE1PBE | 0.0 a 245.2 b |
0.0 a 236.6 b |
0.0 a 236.6 b |
0.0 a 250.3 b |
0.0 a 240.8 b |
0.0 a 240.8 b |
0.0 a 221.4 b |
0.0 a 236.3 b |
0.0 a 223.8 b |
0.0 a 225.5 b |
0.0 a 225.7 b |
0.0 a 223.6 b |
0.0 a 222.9 b |
0.0 a 218.1 b |
0.0 a 221.0 b |
|||||
HSEh1PBE | 0.0 a 244.3 b |
0.0 a 237.3 b |
0.0 a 237.3 b |
0.0 a 250.4 b |
0.0 a 241.1 b |
0.0 a 230.7 b |
0.0 a 236.3 b |
0.0 a 224.0 b |
0.0 a 225.7 b |
0.0 a 226.0 b |
0.0 a 223.7 b |
0.0 a 223.4 b |
0.0 a 218.2 b |
0.0 a 221.5 b |
||||||
TPSSh | 0.0 a 240.1 b |
0.0 a 222.6 b |
0.0 a 226.7 b |
0.0 a 225.0 b |
||||||||||||||||
wB97X-D | 0.0 a 232.7 b |
0.0 a 235.5 b |
0.0 a 216.8 b |
0.0 a 219.6 b |
0.0 a 222.0 b |
0.0 a 215.3 b |
0.0 a 219.7 b |
0.0 a 218.0 b |
||||||||||||
B97D3 | 0.0 a 233.3 b |
0.0 a 239.2 b |
0.0 a 220.1 b |
0.0 a 222.5 b |
0.0 a 221.6 b |
0.0 a 224.3 b |
0.0 a 222.3 b |
0.0 a 220.0 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 280.4 b |
0.0 a 258.5 b |
0.0 a 258.5 b |
0.0 a 269.1 b |
0.0 a 255.8 b |
0.0 a 246.2 b |
0.0 a 236.6 b |
0.0 a 250.6 b |
0.0 a 233.7 b |
0.0 a 240.1 b |
0.0 a 239.0 b |
0.0 a 235.9 b |
0.0 a 233.7 b |
0.0 a 234.0 b |
0.0 a 230.6 b |
0.0 a 232.4 b |
0.0 a 233.1 b |
||
MP2=FULL | 0.0 a 280.6 b |
0.0 a 258.6 b |
0.0 a 258.6 b |
0.0 a 269.2 b |
0.0 a 256.8 b |
0.0 a 247.3 b |
0.0 a 237.7 b |
0.0 a 251.1 b |
0.0 a 234.4 b |
0.0 a 242.7 b |
0.0 a 239.6 b |
0.0 a 236.6 b |
0.0 a 238.2 b |
0.0 a 236.1 b |
0.0 a 231.3 b |
0.0 a 235.7 b |
0.0 a 235.1 b |
|||
MP3 | 0.0 a 237.0 b |
|||||||||||||||||||
MP3=FULL | 0.0 a 238.1 b |
0.0 a 219.1 b |
||||||||||||||||||
MP4 | 0.0 a 247.3 b |
0.0 a 244.9 b |
0.0 a 223.8 b |
0.0 a 229.7 b |
0.0 a 225.0 b |
0.0 a 223.8 b |
0.0 a 222.6 b |
|||||||||||||
MP4=FULL | 0.0 a 247.4 b |
0.0 a 246.0 b |
0.0 a 224.9 b |
0.0 a 225.8 b |
0.0 a 229.1 b |
0.0 a 219.7 b |
0.0 a 226.7 b |
|||||||||||||
Configuration interaction | CID | 0.0 a 236.6 b |
0.0 a 236.6 b |
0.0 a 244.4 b |
0.0 a 233.6 b |
0.0 a 228.3 b |
||||||||||||||
CISD | 0.0 a 235.1 b |
0.0 a 243.9 b |
0.0 a 234.1 b |
0.0 a 229.0 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 237.6 b |
0.0 a 237.6 b |
0.0 a 246.5 b |
0.0 a 233.9 b |
0.0 a 225.7 b |
0.0 a 216.1 b |
0.0 a 228.3 b |
0.0 a 214.0 b |
0.0 a 219.6 b |
0.0 a 219.5 b |
0.0 a 215.9 b |
0.0 a 214.0 b |
0.0 a 209.5 b |
0.0 a 212.6 b |
|||||
QCISD(T) | 0.0 a 238.1 b |
0.0 a 222.1 b |
0.0 a 218.6 b |
0.0 a 216.4 b |
0.0 a 211.5 b |
0.0 a 214.9 b |
||||||||||||||
Coupled Cluster | CCD | 0.0 a 241.6 b |
0.0 a 241.6 b |
0.0 a 248.5 b |
0.0 a 234.1 b |
0.0 a 225.7 b |
0.0 a 216.0 b |
0.0 a 228.3 b |
0.0 a 213.6 b |
0.0 a 219.6 b |
0.0 a 219.1 b |
0.0 a 216.0 b |
0.0 a 213.6 b |
0.0 a 209.8 b |
0.0 a 212.3 b |
|||||
CCSD | 0.0 a 234.0 b |
0.0 a 219.3 b |
0.0 a 216.0 b |
0.0 a 213.8 b |
0.0 a 214.4 b |
0.0 a 209.4 b |
0.0 a 212.3 b |
|||||||||||||
CCSD=FULL | 0.0 a 235.1 b |
0.0 a 220.2 b |
0.0 a 216.8 b |
0.0 a 219.1 b |
0.0 a 217.2 b |
0.0 a 210.4 b |
0.0 a 216.5 b |
|||||||||||||
CCSD(T) | 0.0 a 238.0 b |
0.0 a 222.1 b |
0.0 a 218.6 b |
0.0 a 216.3 b |
0.0 a 217.0 b |
0.0 a 211.5 b |
0.0 a 214.8 b |
0.0 a 216.2 b |
||||||||||||
CCSD(T)=FULL | 0.0 a 239.2 b |
0.0 a 222.9 b |
0.0 a 219.4 b |
0.0 a 221.7 b |
0.0 a 219.9 b |
0.0 a 212.4 b |
0.0 a 219.1 b |
0.0 a 218.9 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 186.5 b |
0.0 a 201.6 b |
0.0 a 189.9 b |
0.0 a 205.0 b |
0.0 a 192.9 b |
0.0 a 192.9 b |
0.0 a 200.9 b |
||
density functional | B3LYP | 0.0 a 214.3 b |
0.0 a 213.5 b |
0.0 a 219.7 b |
0.0 a 218.0 b |
0.0 a 230.2 b |
0.0 a 230.6 b |
0.0 a 220.2 b |
||
PBEPBE | 0.0 a 225.0 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 237.4 b |
0.0 a 234.5 b |
0.0 a 245.5 b |
0.0 a 239.0 b |
0.0 a 249.6 b |
0.0 a 249.6 b |
0.0 a 233.5 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.