Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | H2NCHCHNH2 | 4013438 | diaminoethylene | ||
b | CH3NNCH3 | 4143413 | (E)-1,2-Dimethyldiazene | ||
c | CH3NNCH3 | 4143424 | (Z)-1,2-Dimethyldiazene |
composite | G1 | NC NC |
---|---|---|
G2MP2 | NC NC |
|
G2 | NC NC |
|
G3 | 0.0 a 63.1 b 100.6 c |
|
G3B3 | 0.0 a 61.9 b 98.8 c |
|
G4 | NC NC |
|
CBS-Q | 0.0 a 59.7 b 96.2 c |
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 -49.1 b -10.5 c |
0.0 a 103.8 b 151.9 c |
0.0 a 103.8 b 151.9 c |
0.0 a 110.8 b |
0.0 a 29.5 b 79.7 c |
0.0 a 53.5 b |
0.0 a 59.7 b |
0.0 a 38.4 b |
0.0 a 59.2 b |
0.0 a 53.7 b |
0.0 a 62.8 b |
0.0 a 52.4 b |
0.0 a 62.7 b |
0.0 a 62.0 b |
0.0 a 65.2 b |
0.0 a 65.2 b 116.6 c |
|
density functional | LSDA | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||
BLYP | 0.0 a -83.2 b -56.3 c |
0.0 a 48.3 b 78.6 c |
0.0 a 48.3 b 78.6 c |
0.0 a 61.8 b |
0.0 a 16.8 b 51.4 c |
0.0 a 37.8 b 72.1 c |
0.0 a 47.9 b 88.3 c |
0.0 a 32.2 b 71.0 c |
0.0 a 51.5 b 90.4 c |
0.0 a 46.0 b 78.2 c |
0.0 a 59.4 b |
0.0 a 42.1 b 78.7 c |
0.0 a 58.7 b 96.2 c |
|||||
B1B95 | 0.0 a -59.5 b -27.8 c |
0.0 a 80.2 b 114.1 c |
0.0 a 80.2 b 114.1 c |
0.0 a 93.4 b |
0.0 a 33.0 b 72.0 c |
0.0 a 33.0 b 72.0 c |
0.0 a 62.9 b 107.0 c |
0.0 a 44.2 b 85.7 c |
0.0 a 65.2 b 107.3 c |
0.0 a 61.5 b 97.1 c |
0.0 a 70.9 b 114.2 c |
0.0 a 56.6 b 97.6 c |
0.0 a 70.9 b 110.0 c |
0.0 a 72.5 b 112.1 c |
0.0 a 75.0 b 114.3 c |
|||
B3LYP | 0.0 a -67.8 b -38.4 c |
0.0 a 68.7 b 103.4 c |
0.0 a 68.7 b 103.4 c |
0.0 a 81.0 b |
0.0 a 26.2 b 64.6 c |
0.0 a 47.9 b 86.1 c |
0.0 a 57.2 b 101.1 c |
0.0 a 40.6 b 82.5 c |
0.0 a 60.8 b 103.0 c |
0.0 a 54.6 b 90.5 c |
0.0 a 67.4 b |
0.0 a 50.9 b 91.0 c |
0.0 a 67.0 b 107.7 c |
0.0 a 69.3 b 109.5 c |
0.0 a 71.9 b 113.2 c |
|||
B3LYPultrafine | 0.0 a 26.2 b |
0.0 a 50.9 b |
0.0 a 67.1 b |
0.0 a 69.4 b |
0.0 a 71.9 b |
|||||||||||||
B3PW91 | 0.0 a -63.9 b -33.2 c |
0.0 a 80.2 b 114.3 c |
0.0 a 80.2 b 114.3 c |
0.0 a 90.4 b |
0.0 a 33.0 b 71.1 c |
0.0 a 55.4 b 93.3 c |
0.0 a 63.0 b 105.9 c |
0.0 a 45.8 b |
0.0 a 66.9 b 108.2 c |
0.0 a 61.1 b 96.6 c |
0.0 a 72.1 b |
0.0 a 56.1 b 95.8 c |
0.0 a 72.2 b 111.7 c |
|||||
mPW1PW91 | 0.0 a -61.0 b -30.2 c |
0.0 a 84.1 b 118.7 c |
0.0 a 84.1 b 118.7 c |
0.0 a 93.8 b |
0.0 a 34.4 b 72.9 c |
0.0 a 57.2 b 95.5 c |
0.0 a 64.8 b |
0.0 a 46.4 b |
0.0 a 67.8 b 109.6 c |
0.0 a 62.6 b 98.3 c |
0.0 a 73.3 b |
0.0 a 57.3 b 97.6 c |
0.0 a 73.2 b 113.0 c |
0.0 a 72.6 b 112.3 c |
0.0 a 77.2 b 117.4 c |
|||
M06-2X | 0.0 a -58.8 b -30.7 c |
0.0 a 88.7 b 122.6 c |
0.0 a 88.6 b 122.6 c |
0.0 a 98.8 b 136.2 c |
0.0 a 34.3 b 71.6 c |
0.0 a 54.8 b 92.0 c |
0.0 a 62.7 b 105.4 c |
0.0 a 48.0 b 88.1 c |
0.0 a 67.4 b 108.0 c |
0.0 a 62.2 b 96.0 c |
0.0 a 73.3 b 115.7 c |
0.0 a 58.6 b 97.2 c |
0.0 a 73.4 b 111.3 c |
0.0 a 74.2 b 111.9 c |
0.0 a 77.1 b 115.2 c |
|||
PBEPBE | 0.0 a -73.9 b |
0.0 a 62.0 b |
0.0 a 62.0 b |
0.0 a 74.2 b |
0.0 a 25.8 b -16.2 c |
0.0 a 47.8 b |
0.0 a 56.0 b |
0.0 a 38.8 b |
0.0 a 59.7 b |
0.0 a 54.6 b |
0.0 a 66.8 b |
0.0 a 49.6 b |
0.0 a 66.5 b |
0.0 a 66.7 b |
0.0 a 71.4 b |
|||
PBEPBEultrafine | 0.0 a 25.8 b |
0.0 a 49.6 b |
0.0 a 66.5 b |
0.0 a 66.8 b |
0.0 a 71.5 b |
|||||||||||||
PBE1PBE | 0.0 a -60.5 b -30.4 c |
0.0 a 83.3 b 117.3 c |
0.0 a 83.3 b 117.3 c |
0.0 a 94.2 b |
0.0 a 34.5 b 72.3 c |
0.0 a 34.5 b 72.3 c |
0.0 a 64.9 b 108.0 c |
0.0 a 46.1 b |
0.0 a 67.8 b 109.0 c |
0.0 a 62.6 b 97.6 c |
0.0 a 73.6 b |
0.0 a 57.8 b 97.5 c |
0.0 a 73.6 b 112.8 c |
0.0 a 72.9 b 112.1 c |
0.0 a 77.7 b 117.4 c |
|||
HSEh1PBE | 0.0 a -61.0 b -31.1 c |
0.0 a 83.7 b 117.5 c |
0.0 a 83.7 b 117.5 c |
0.0 a 93.6 b |
0.0 a 33.8 b 71.7 c |
0.0 a 56.6 b 94.3 c |
0.0 a 45.9 b |
0.0 a 67.4 b 108.6 c |
0.0 a 62.2 b 97.2 c |
0.0 a 73.5 b |
0.0 a 57.2 b 96.9 c |
0.0 a 73.3 b 112.4 c |
0.0 a 72.9 b 112.1 c |
0.0 a 77.4 b 117.1 c |
||||
TPSSh | 0.0 a 54.3 b |
0.0 a 54.3 b |
0.0 a 64.2 b |
0.0 a 11.7 b |
0.0 a 32.6 b |
0.0 a 40.8 b |
0.0 a 24.0 b |
0.0 a 37.8 b 71.3 c |
0.0 a 32.1 b |
0.0 a 49.4 b |
0.0 a 48.0 b |
0.0 a 53.5 b |
||||||
wB97X-D | 0.0 a 88.6 b 120.1 c |
0.0 a 34.5 b 72.0 c |
0.0 a 63.8 b 106.9 c |
0.0 a 67.2 b 107.8 c |
0.0 a 71.6 b 114.3 c |
0.0 a 43.8 b 86.9 c |
0.0 a 71.1 b 110.2 c |
0.0 a 74.7 b 114.3 c |
||||||||||
B97D3 | 0.0 a 63.4 b 89.2 c |
0.0 a 25.6 b 55.8 c |
0.0 a 55.5 b 90.9 c |
0.0 a 58.2 b 91.9 c |
0.0 a 68.2 b 101.1 c |
0.0 a 65.4 b 100.0 c |
0.0 a 64.6 b 96.7 c |
0.0 a 69.2 b 102.0 c |
||||||||||
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 -121.3 b -84.1 c |
0.0 a 47.9 b 82.1 c |
0.0 a 47.9 b 82.1 c |
0.0 a 64.2 b |
0.0 a 25.9 b 65.7 c |
0.0 a 44.1 b |
0.0 a 54.3 b |
0.0 a 33.5 b 77.6 c |
0.0 a 56.0 b |
0.0 a 57.8 b 93.5 c |
0.0 a 59.6 b |
0.0 a 47.0 b 86.8 c |
0.0 a 70.6 b 109.3 c |
0.0 a 67.1 b 105.3 c |
0.0 a 75.7 b 114.7 c |
||
MP2=FULL | 0.0 a -121.2 b -84.0 c |
0.0 a 48.3 b 82.4 c |
0.0 a 48.3 b 82.4 c |
0.0 a 64.5 b |
0.0 a 26.7 b 66.4 c |
0.0 a 45.0 b |
0.0 a 54.8 b |
0.0 a 34.9 b |
0.0 a 57.4 b |
0.0 a 58.3 b 92.9 c |
0.0 a 60.5 b |
0.0 a 47.2 b 87.2 c |
0.0 a 73.1 b 111.7 c |
0.0 a 67.1 b 105.4 c |
0.0 a 76.7 b 116.3 c |
|||
MP3 | 0.0 a 31.8 b |
0.0 a 57.1 b |
||||||||||||||||
MP3=FULL | 0.0 a 32.5 b |
0.0 a 57.4 b |
||||||||||||||||
MP4 | 0.0 a 43.4 b 74.3 c |
0.0 a 15.9 b |
0.0 a 41.9 b |
0.0 a 45.4 b |
0.0 a 33.4 b 70.9 c |
0.0 a 94.0 c |
0.0 a 53.3 b |
0.0 a 62.2 b 98.9 c |
||||||||||
MP4=FULL | 0.0 a 43.8 b 74.7 c |
0.0 a 16.7 b 53.9 c |
0.0 a 43.1 b |
0.0 a 33.6 b 71.3 c |
NC NC |
0.0 a 52.7 b 88.8 c |
NC NC |
|||||||||||
B2PLYP | 0.0 a -86.4 b -54.8 c |
0.0 a 62.4 b 96.7 c |
0.0 a 62.4 b 96.7 c |
0.0 a 75.6 b |
0.0 a 24.6 b 63.2 c |
0.0 a 45.5 b 83.8 c |
0.0 a 55.0 b |
0.0 a 35.9 b |
0.0 a 57.3 b |
0.0 a 53.8 b 89.3 c |
0.0 a 63.2 b |
0.0 a 48.0 b 87.9 c |
0.0 a 66.2 b 105.9 c |
0.0 a 66.9 b 106.2 c |
0.0 a 71.2 b 111.4 c |
|||
B2PLYP=FULL | 0.0 a -86.4 b -54.8 c |
0.0 a 62.5 b 96.8 c |
0.0 a 62.5 b 96.8 c |
0.0 a 75.7 b |
0.0 a 24.8 b 63.5 c |
0.0 a 45.7 b 84.1 c |
0.0 a 55.1 b |
0.0 a 36.2 b |
0.0 a 57.7 b |
0.0 a 53.9 b 89.2 c |
0.0 a 63.4 b |
0.0 a 48.1 b 88.0 c |
0.0 a 66.8 b 106.6 c |
0.0 a 66.9 b 106.3 c |
0.0 a 71.4 b 111.9 c |
|||
Configuration interaction | CID | 0.0 a 71.8 b 110.5 c |
0.0 a 71.8 b 110.5 c |
0.0 a 83.7 b |
0.0 a 31.1 b |
0.0 a 38.5 b |
||||||||||||
CISD | 0.0 a 70.7 b 108.8 c |
0.0 a 70.7 b 108.8 c |
0.0 a 82.2 b |
0.0 a 29.8 b |
0.0 a 37.0 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 54.5 b |
0.0 a 54.5 b |
0.0 a 68.6 b |
0.0 a 24.6 b |
0.0 a 40.7 b |
0.0 a 49.3 b |
0.0 a 29.4 b |
0.0 a 48.4 b |
0.0 a 52.1 b |
0.0 a 51.5 b |
0.0 a 39.9 b |
0.0 a 63.2 b |
0.0 a 57.4 b |
||||
QCISD(T) | 0.0 a 18.2 b |
0.0 a 48.1 b |
0.0 a 35.6 b 73.4 c |
0.0 a 60.3 b 97.1 c |
0.0 a 54.4 b 90.7 c |
|||||||||||||
Coupled Cluster | CCD | 0.0 a 56.2 b 91.8 c |
0.0 a 56.2 b 91.8 c |
0.0 a 71.3 b |
0.0 a 27.2 b |
0.0 a 42.8 b |
0.0 a 51.6 b |
0.0 a 32.9 b |
0.0 a 51.1 b |
0.0 a 54.7 b 92.4 c |
0.0 a 53.7 b |
0.0 a 42.1 b 83.4 c |
0.0 a 66.0 b 106.5 c |
0.0 a 59.7 b 99.5 c |
NC NC |
|||
CCSD | 0.0 a 25.1 b |
0.0 a 51.8 b |
0.0 a 40.2 b 80.3 c |
0.0 a 63.7 b |
0.0 a 57.5 b |
NC NC |
||||||||||||
CCSD=FULL | 0.0 a 25.8 b |
0.0 a 52.7 b |
0.0 a 40.4 b |
0.0 a 65.9 b |
||||||||||||||
CCSD(T) | 0.0 a 18.3 b |
0.0 a 48.1 b |
0.0 a 35.6 b 73.8 c |
0.0 a 60.5 b |
0.0 a 54.3 b 90.9 c |
NC NC |
||||||||||||
CCSD(T)=FULL | 0.0 a 19.0 b |
0.0 a 49.1 b |
0.0 a 35.9 b |
0.0 a 62.6 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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 91.2 b 147.2 c |
0.0 a 21.4 b 73.7 c |
0.0 a 97.8 b |
0.0 a 32.6 b |
0.0 a 111.6 b |
0.0 a 111.5 b |
0.0 a 65.4 b 116.3 c |
||
density functional | B3LYP | 0.0 a 77.2 b 114.1 c |
0.0 a 29.6 b 66.7 c |
0.0 a 77.3 b |
0.0 a 33.5 b |
0.0 a 92.5 b |
0.0 a 91.9 b |
0.0 a 70.6 b 111.4 c |
||
PBEPBE | 0.0 a 69.8 b 105.5 c |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 50.4 b 88.1 c |
0.0 a 19.6 b 59.5 c |
0.0 a 57.0 b |
0.0 a 28.1 b |
0.0 a 70.9 b |
0.0 a 70.0 b |
0.0 a 74.3 b 112.9 c |