IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)
Isomers of C2H4N2
2015 06 30 15:39index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | NH2CH2CN | 540614 | Aminoacetonitrile | ||
b | NH2CCNH2 | 4403547 | Diaminoacetylene |
composite | G3B3 | 0.0 a 151.0 b |
---|---|---|
G4 | 0.0 a 154.7 b |
|
CBS-Q | 0.0 a 131.7 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 212.7 b |
0.0 a 126.7 b |
0.0 a 126.7 b |
0.0 a 130.7 b |
0.0 a 189.4 b |
0.0 a 175.9 b |
0.0 a 169.6 b |
0.0 a 180.8 b |
0.0 a 170.8 b |
0.0 a 172.0 b |
0.0 a 168.0 b |
0.0 a 177.9 b |
0.0 a 167.4 b |
0.0 a 172.3 b |
0.0 a 165.4 b |
0.0 a 165.4 b |
|
density functional | LSDA | 0.0 a 171.6 b |
0.0 a 73.5 b |
0.0 a 73.5 b |
0.0 a 85.3 b |
0.0 a 124.7 b |
0.0 a 113.2 b |
0.0 a 102.4 b |
0.0 a 108.2 b |
0.0 a 98.2 b |
0.0 a 103.2 b |
0.0 a 92.9 b |
0.0 a 111.3 b |
0.0 a 96.0 b |
0.0 a 99.1 b |
0.0 a 92.8 b |
||
BLYP | 0.0 a 218.1 b |
0.0 a 123.0 b |
0.0 a 123.0 b |
0.0 a 129.0 b |
0.0 a 167.0 b |
0.0 a 156.1 b |
0.0 a 145.8 b |
0.0 a 150.6 b |
0.0 a 141.7 b |
0.0 a 145.4 b |
0.0 a 138.6 b |
0.0 a 151.4 b |
0.0 a 137.9 b |
0.0 a 140.2 b |
0.0 a 134.3 b |
|||
B1B95 | 0.0 a 205.3 b |
0.0 a 109.2 b |
0.0 a 109.2 b |
0.0 a 115.7 b |
0.0 a 158.9 b |
0.0 a 158.9 b |
0.0 a 139.1 b |
0.0 a 148.2 b |
0.0 a 138.0 b |
0.0 a 138.2 b |
0.0 a 134.8 b |
0.0 a 146.5 b |
0.0 a 133.8 b |
0.0 a 137.5 b |
0.0 a 131.1 b |
|||
B3LYP | 0.0 a 211.0 b |
0.0 a 116.7 b |
0.0 a 116.7 b |
0.0 a 123.1 b |
0.0 a 165.5 b |
0.0 a 153.9 b |
0.0 a 144.7 b |
0.0 a 150.9 b |
0.0 a 141.4 b |
0.0 a 144.2 b |
0.0 a 138.4 b |
0.0 a 151.4 b |
0.0 a 137.7 b |
0.0 a 140.7 b |
0.0 a 134.6 b |
|||
B3LYPultrafine | 0.0 a 116.7 b |
0.0 a 165.5 b |
0.0 a 153.9 b |
0.0 a 144.7 b |
0.0 a 150.8 b |
0.0 a 138.4 b |
0.0 a 151.4 b |
0.0 a 137.7 b |
0.0 a 140.7 b |
0.0 a 134.6 b |
||||||||
B3PW91 | 0.0 a 209.0 b |
0.0 a 108.1 b |
0.0 a 108.1 b |
0.0 a 116.2 b |
0.0 a 157.6 b |
0.0 a 145.6 b |
0.0 a 138.0 b |
0.0 a 145.5 b |
0.0 a 135.4 b |
0.0 a 137.5 b |
0.0 a 132.8 b |
0.0 a 145.2 b |
0.0 a 131.9 b |
0.0 a 136.4 b |
0.0 a 129.5 b |
|||
mPW1PW91 | 0.0 a 208.4 b |
0.0 a 107.7 b |
0.0 a 107.7 b |
0.0 a 116.0 b |
0.0 a 158.3 b |
0.0 a 145.9 b |
0.0 a 138.3 b |
0.0 a 146.7 b |
0.0 a 136.4 b |
0.0 a 138.3 b |
0.0 a 133.6 b |
0.0 a 146.0 b |
0.0 a 132.8 b |
0.0 a 137.4 b |
0.0 a 130.2 b |
|||
M06-2X | 0.0 a 205.1 b |
0.0 a 112.8 b |
0.0 a 112.8 b |
0.0 a 117.3 b |
0.0 a 163.6 b |
0.0 a 152.3 b |
0.0 a 144.9 b |
0.0 a 154.0 b |
0.0 a 144.4 b |
0.0 a 142.0 b |
0.0 a 140.8 b |
0.0 a 152.1 b |
0.0 a 138.9 b |
0.0 a 143.2 b |
0.0 a 136.7 b |
|||
PBEPBE | 0.0 a 212.4 b |
0.0 a 111.2 b |
0.0 a 111.2 b |
0.0 a 118.7 b |
0.0 a 156.0 b |
0.0 a 144.4 b |
0.0 a 135.5 b |
0.0 a 142.5 b |
0.0 a 132.6 b |
0.0 a 135.8 b |
0.0 a 129.4 b |
0.0 a 141.9 b |
0.0 a 128.5 b |
0.0 a 132.1 b |
0.0 a 125.2 b |
|||
PBEPBEultrafine | 0.0 a 111.2 b |
0.0 a 155.9 b |
0.0 a 144.3 b |
0.0 a 135.5 b |
0.0 a 142.4 b |
0.0 a 129.4 b |
0.0 a 141.9 b |
0.0 a 128.4 b |
0.0 a 132.0 b |
0.0 a 125.2 b |
||||||||
PBE1PBE | 0.0 a 207.6 b |
0.0 a 107.2 b |
0.0 a 107.2 b |
0.0 a 115.1 b |
0.0 a 157.4 b |
0.0 a 157.4 b |
0.0 a 137.3 b |
0.0 a 145.9 b |
0.0 a 135.6 b |
0.0 a 137.6 b |
0.0 a 132.5 b |
0.0 a 144.8 b |
0.0 a 131.6 b |
0.0 a 136.1 b |
0.0 a 128.9 b |
|||
HSEh1PBE | 0.0 a 207.9 b |
0.0 a 106.3 b |
0.0 a 106.3 b |
0.0 a 114.7 b |
0.0 a 157.2 b |
0.0 a 144.8 b |
0.0 a 136.9 b |
0.0 a 145.4 b |
0.0 a 135.1 b |
0.0 a 136.9 b |
0.0 a 131.7 b |
0.0 a 144.5 b |
0.0 a 131.0 b |
0.0 a 135.5 b |
0.0 a 128.2 b |
|||
TPSSh | 0.0 a 226.5 b |
0.0 a 126.6 b |
0.0 a 126.6 b |
0.0 a 132.1 b |
0.0 a 171.8 b |
0.0 a 160.5 b |
0.0 a 152.6 b |
0.0 a 160.6 b |
0.0 a 151.2 b |
0.0 a 153.3 b |
0.0 a 147.7 b |
0.0 a 160.7 b |
0.0 a 147.0 b |
0.0 a 151.9 b |
0.0 a 144.4 b |
|||
wB97X-D | 0.0 a 216.4 b |
0.0 a 113.2 b |
0.0 a 113.2 b |
0.0 a 123.8 b |
0.0 a 166.5 b |
0.0 a 154.7 b |
0.0 a 147.5 b |
0.0 a 154.6 b |
0.0 a 144.9 b |
0.0 a 146.3 b |
0.0 a 142.9 b |
0.0 a 154.6 b |
0.0 a 142.5 b |
0.0 a 146.4 b |
0.0 a 140.5 b |
|||
B97D3 | 0.0 a 224.1 b |
0.0 a 121.2 b |
0.0 a 121.2 b |
0.0 a 128.0 b |
0.0 a 165.2 b |
0.0 a 153.8 b |
0.0 a 145.3 b |
0.0 a 152.7 b |
0.0 a 143.3 b |
0.0 a 145.9 b |
0.0 a 136.4 b |
0.0 a 139.7 b |
0.0 a 152.4 b |
0.0 a 138.9 b |
0.0 a 142.9 b |
0.0 a 136.0 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 | ||
Moller Plesset perturbation | MP2 | 0.0 a 281.8 b |
0.0 a 189.4 b |
0.0 a 201.7 b |
0.0 a 192.6 b |
0.0 a 183.2 b |
0.0 a 188.4 b |
0.0 a 180.1 b |
0.0 a 172.1 b |
0.0 a 180.2 b |
0.0 a 188.9 b |
0.0 a 165.8 b |
0.0 a 177.6 b |
0.0 a 162.3 b |
||||
MP2=FULL | 0.0 a 281.8 b |
0.0 a 184.5 b |
0.0 a 184.5 b |
0.0 a 189.0 b |
0.0 a 199.7 b |
0.0 a 190.6 b |
0.0 a 181.1 b |
0.0 a 186.5 b |
0.0 a 178.3 b |
0.0 a 170.2 b |
0.0 a 178.6 b |
0.0 a 187.9 b |
0.0 a 161.1 b |
0.0 a 176.7 b |
0.0 a 160.8 b |
|||
MP3 | 0.0 a 189.5 b |
0.0 a 172.8 b |
0.0 a 170.5 b |
0.0 a 178.9 b |
0.0 a 157.5 b |
|||||||||||||
MP3=FULL | 0.0 a 157.3 b |
0.0 a 157.3 b |
0.0 a 155.0 b |
0.0 a 187.7 b |
0.0 a 179.6 b |
0.0 a 170.8 b |
0.0 a 175.9 b |
0.0 a 169.2 b |
0.0 a 161.9 b |
0.0 a 169.1 b |
0.0 a 178.0 b |
0.0 a 152.9 b |
0.0 a 168.5 b |
0.0 a 154.2 b |
||||
MP4 | 0.0 a 178.7 b |
0.0 a 204.0 b |
0.0 a 185.5 b |
0.0 a 185.1 b |
0.0 a 193.3 b |
0.0 a 171.2 b |
0.0 a 182.5 b |
|||||||||||
MP4=FULL | 0.0 a 178.1 b |
0.0 a 202.0 b |
0.0 a 183.8 b |
0.0 a 192.3 b |
0.0 a 166.4 b |
0.0 a 181.7 b |
0.0 a 166.4 b |
|||||||||||
B2PLYP | 0.0 a 237.3 b |
0.0 a 142.3 b |
0.0 a 142.3 b |
0.0 a 146.5 b |
0.0 a 181.5 b |
0.0 a 170.6 b |
0.0 a 161.1 b |
0.0 a 168.2 b |
0.0 a 159.0 b |
0.0 a 158.2 b |
0.0 a 156.8 b |
0.0 a 168.4 b |
0.0 a 151.7 b |
0.0 a 157.2 b |
0.0 a 148.3 b |
|||
B2PLYP=FULL | 0.0 a 237.3 b |
0.0 a 142.2 b |
0.0 a 142.2 b |
0.0 a 146.4 b |
0.0 a 181.0 b |
0.0 a 170.1 b |
0.0 a 160.6 b |
0.0 a 167.6 b |
0.0 a 158.5 b |
0.0 a 157.6 b |
0.0 a 156.4 b |
0.0 a 168.1 b |
0.0 a 150.3 b |
0.0 a 156.9 b |
0.0 a 147.8 b |
|||
B2PLYP=FULLultrafine | 0.0 a 237.3 b |
0.0 a 142.1 b |
0.0 a 142.1 b |
0.0 a 146.3 b |
0.0 a 170.1 b |
0.0 a 160.6 b |
0.0 a 167.6 b |
0.0 a 158.4 b |
0.0 a 157.6 b |
0.0 a 156.4 b |
0.0 a 156.9 b |
|||||||
Configuration interaction | CID | 0.0 a 155.1 b |
0.0 a 155.1 b |
0.0 a 154.0 b |
0.0 a 190.0 b |
0.0 a 178.8 b |
||||||||||||
CISD | 0.0 a 154.7 b |
0.0 a 154.7 b |
0.0 a 153.7 b |
0.0 a 190.6 b |
0.0 a 179.6 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 166.7 b |
0.0 a 166.7 b |
0.0 a 166.6 b |
0.0 a 196.3 b |
0.0 a 188.2 b |
0.0 a 179.7 b |
0.0 a 185.8 b |
0.0 a 179.0 b |
0.0 a 171.0 b |
0.0 a 178.2 b |
0.0 a 187.0 b |
0.0 a 165.9 b |
0.0 a 177.5 b |
0.0 a 310.5 b |
|||
QCISD(T) | 0.0 a 198.7 b |
0.0 a 187.6 b |
0.0 a 179.5 b |
0.0 a 188.2 b |
0.0 a 166.0 b |
0.0 a 177.9 b |
||||||||||||
QCISD(T)=FULL | 0.0 a 196.8 b |
0.0 a 179.0 b |
0.0 a 187.2 b |
0.0 a 161.6 b |
0.0 a 177.0 b |
|||||||||||||
Coupled Cluster | CCD | 0.0 a 168.9 b |
0.0 a 168.9 b |
0.0 a 167.5 b |
0.0 a 195.5 b |
0.0 a 187.5 b |
0.0 a 179.3 b |
0.0 a 184.5 b |
0.0 a 177.8 b |
0.0 a 169.7 b |
0.0 a 177.1 b |
0.0 a 185.8 b |
0.0 a 164.4 b |
0.0 a 176.5 b |
0.0 a 161.8 b |
|||
CCSD | 0.0 a 195.6 b |
0.0 a 170.3 b |
0.0 a 177.5 b |
0.0 a 186.3 b |
0.0 a 165.2 b |
0.0 a 176.8 b |
||||||||||||
CCSD=FULL | 0.0 a 193.8 b |
0.0 a 168.8 b |
0.0 a 176.0 b |
0.0 a 185.3 b |
0.0 a 160.5 b |
0.0 a 175.9 b |
||||||||||||
CCSD(T) | 0.0 a 198.5 b |
0.0 a 189.7 b |
0.0 a 180.7 b |
0.0 a 187.2 b |
0.0 a 179.7 b |
0.0 a 171.3 b |
0.0 a 179.2 b |
0.0 a 187.9 b |
0.0 a 165.8 b |
0.0 a 177.6 b |
0.0 a 162.5 b |
|||||||
CCSD(T)=FULL | 0.0 a 196.5 b |
0.0 a 177.7 b |
0.0 a 186.9 b |
0.0 a 161.2 b |
0.0 a 176.7 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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 162.9 b |
0.0 a 219.8 b |
0.0 a 134.2 b |
0.0 a 191.3 b |
0.0 a 122.5 b |
0.0 a 122.0 b |
0.0 a 166.1 b |
||
density functional | B3LYP | 0.0 a 145.2 b |
0.0 a 187.0 b |
0.0 a 125.2 b |
0.0 a 166.2 b |
0.0 a 112.5 b |
0.0 a 112.7 b |
0.0 a 136.4 b |
||
PBEPBE | 0.0 a 127.3 b |
|||||||||
wB97X-D | 0.0 a 147.7 b |
0.0 a 190.8 b |
0.0 a 125.3 b |
0.0 a 167.8 b |
0.0 a 116.6 b |
0.0 a 116.7 b |
||||
Moller Plesset perturbation | MP2 | 0.0 a 211.8 b |
0.0 a 225.3 b |
0.0 a 193.4 b |
0.0 a 204.7 b |
0.0 a 179.3 b |
0.0 a 179.8 b |
0.0 a 164.9 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.