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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers |
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | H2CN | 9000286 | Dihydrogen cyanide radical | ![]() |
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b | CNH2 | 9000317 | Aminomethylidyne radical | ![]() |
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c | HCNH | 54980119 | methyleneazane | ![]() |
composite | G1 | 0.0 a 40.3 c |
---|---|---|
G2MP2 | 0.0 a 36.8 c |
|
G2 | 0.0 a 134.9 b 38.2 c |
|
G3 | 0.0 a 135.5 b 38.0 c |
|
G3B3 | 0.0 a 131.9 b 34.8 c |
|
G4 | 0.0 a 132.1 b 35.6 c |
|
CBS-Q | 0.0 a 137.4 b 37.9 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 238.8 b 160.7 c |
0.0 a 122.6 b 99.4 c |
0.0 a 122.6 b 99.4 c |
0.0 a 138.7 b 105.2 c |
0.0 a 152.4 b 90.5 c |
0.0 a 141.7 b 84.3 c |
0.0 a 132.4 b 80.5 c |
0.0 a 140.3 b 86.8 c |
0.0 a 132.9 b 80.6 c |
0.0 a 137.5 b 80.3 c |
0.0 a 134.2 b 80.8 c |
0.0 a 135.4 b 82.7 c |
0.0 a 132.0 b 77.7 c |
0.0 a 131.4 b 76.0 c |
0.0 a 130.7 b 77.7 c |
0.0 a 131.3 b 75.8 c |
0.0 a 131.0 b 75.3 c |
0.0 a 131.3 b 75.7 c |
|
ROHF | 0.0 a 122.6 b 99.4 c |
0.0 a 122.6 b 99.4 c |
0.0 a 138.7 b 105.2 c |
0.0 a 152.4 b 90.5 c |
0.0 a 141.7 b 84.3 c |
0.0 a 143.3 b 87.3 c |
0.0 a 140.3 b 86.8 c |
0.0 a 132.9 b 80.6 c |
0.0 a 134.2 b 80.8 c |
0.0 a 135.4 b 82.7 c |
0.0 a 132.0 b 77.7 c |
0.0 a 131.4 b 76.0 c |
0.0 a 130.7 b 77.7 c |
0.0 a 131.3 b 75.8 c |
0.0 a 131.0 b 75.3 c |
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density functional | LSDA | 0.0 a 213.1 b 71.5 c |
0.0 a 120.3 b 26.7 c |
0.0 a 120.3 b 26.7 c |
0.0 a 136.5 b 33.9 c |
0.0 a 141.4 b 26.9 c |
0.0 a 132.7 b 21.3 c |
0.0 a 122.6 b 17.5 c |
0.0 a 126.7 b 20.3 c |
0.0 a 120.4 b 15.2 c |
0.0 a 125.2 b 16.5 c |
0.0 a 121.0 b 15.7 c |
0.0 a 121.2 b 16.8 c |
0.0 a 120.1 b 13.8 c |
0.0 a 116.1 b 13.0 c |
0.0 a 119.4 b 12.3 c |
||||
BLYP | 0.0 a 208.4 b 84.1 c |
0.0 a 128.0 b 42.3 c |
0.0 a 128.0 b 42.3 c |
0.0 a 142.5 b 48.6 c |
0.0 a 149.6 b 42.3 c |
0.0 a 140.8 b 36.9 c |
0.0 a 130.2 b 32.7 c |
0.0 a 134.4 b 35.4 c |
0.0 a 128.6 b 30.9 c |
0.0 a 132.4 b 32.4 c |
0.0 a 129.3 b 30.9 c |
0.0 a 128.2 b 32.3 c |
0.0 a 129.1 b 30.1 c |
|||||||
B1B95 | 0.0 a 207.0 b 93.7 c |
0.0 a 121.1 b 47.2 c |
0.0 a 121.1 b 47.2 c |
0.0 a 136.4 b 53.4 c |
0.0 a 146.4 b 45.7 c |
0.0 a 146.4 b 45.7 c |
0.0 a 127.3 b 36.0 c |
0.0 a 132.8 b 40.4 c |
0.0 a 126.2 b 35.1 c |
0.0 a 130.3 b 35.9 c |
0.0 a 127.3 b 35.1 c |
0.0 a 127.5 b 36.7 c |
0.0 a 126.1 b 33.6 c |
0.0 a 122.6 b 32.7 c |
0.0 a 125.3 b 31.9 c |
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B3LYP | 0.0 a 205.1 b 94.4 c |
0.0 a 123.8 b 48.5 c |
0.0 a 123.8 b 48.5 c |
0.0 a 137.8 b 54.4 c |
0.0 a 147.3 b 47.8 c |
0.0 a 138.1 b 42.0 c |
0.0 a 127.8 b 37.8 c |
0.0 a 132.8 b 41.3 c |
0.0 a 126.5 b 36.3 c |
0.0 a 130.8 b 37.8 c |
0.0 a 127.5 b 36.3 c |
0.0 a 126.9 b 38.1 c |
0.0 a 126.9 b 35.1 c |
0.0 a 126.5 b 33.8 c |
0.0 a 121.5 b 33.6 c |
0.0 a 125.9 b 33.2 c |
0.0 a 125.8 b 32.8 c |
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B3LYPultrafine | 0.0 a 147.3 b 47.8 c |
0.0 a 126.9 b 38.1 c |
0.0 a 127.0 b 35.1 c |
0.0 a 121.5 b 33.6 c |
0.0 a 126.0 b 33.2 c |
|||||||||||||||
B3PW91 | 0.0 a 209.6 b 95.9 c |
0.0 a 120.2 b 47.2 c |
0.0 a 120.2 b 47.2 c |
0.0 a 135.7 b 54.0 c |
0.0 a 144.5 b 46.1 c |
0.0 a 135.1 b 40.2 c |
0.0 a 126.2 b 36.4 c |
0.0 a 131.7 b 40.5 c |
0.0 a 125.1 b 35.1 c |
0.0 a 129.5 b 36.5 c |
0.0 a 126.5 b 35.4 c |
0.0 a 126.4 b 37.2 c |
0.0 a 125.4 b 33.8 c |
|||||||
mPW1PW91 | 0.0 a 208.9 b 99.1 c |
0.0 a 118.9 b 49.3 c |
0.0 a 118.9 b 49.3 c |
0.0 a 134.8 b 56.2 c |
0.0 a 144.1 b 47.9 c |
0.0 a 134.4 b 41.9 c |
0.0 a 125.2 b 38.1 c |
0.0 a 131.5 b 42.6 c |
0.0 a 124.7 b 37.0 c |
0.0 a 129.3 b 38.3 c |
0.0 a 125.8 b 37.2 c |
0.0 a 126.2 b 39.2 c |
0.0 a 124.9 b 35.6 c |
0.0 a 121.9 b 35.0 c |
0.0 a 124.1 b 33.8 c |
|||||
M06-2X | 0.0 a 199.1 b 96.7 c |
0.0 a 113.7 b 46.7 c |
0.0 a 113.7 b 46.7 c |
0.0 a 130.2 b 55.4 c |
0.0 a 140.8 b 46.4 c |
0.0 a 132.2 b 41.0 c |
0.0 a 121.2 b 36.9 c |
0.0 a 126.0 b 41.0 c |
0.0 a 120.1 b 35.7 c |
0.0 a 126.1 b 36.1 c |
0.0 a 120.7 b 35.3 c |
0.0 a 121.8 b 36.7 c |
0.0 a 120.6 b 33.6 c |
0.0 a 116.1 b 32.8 c |
0.0 a 119.8 b 32.1 c |
|||||
PBEPBE | 0.0 a 215.3 b 84.3 c |
0.0 a 125.4 b 40.1 c |
0.0 a 125.4 b 40.1 c |
0.0 a 141.7 b 47.3 c |
0.0 a 147.6 b 39.4 c |
0.0 a 138.5 b 33.7 c |
0.0 a 128.5 b 29.9 c |
0.0 a 133.5 b 33.2 c |
0.0 a 127.1 b 28.2 c |
0.0 a 131.8 b 29.9 c |
0.0 a 127.8 b 28.3 c |
0.0 a 128.2 b 30.0 c |
0.0 a 126.9 b 27.0 c |
0.0 a 123.4 b 26.2 c |
0.0 a 125.7 b 25.1 c |
|||||
PBEPBEultrafine | 0.0 a 147.6 b 39.4 c |
0.0 a 128.2 b 30.0 c |
0.0 a 126.9 b 27.0 c |
0.0 a 123.5 b 26.1 c |
0.0 a 125.7 b 25.1 c |
|||||||||||||||
PBE1PBE | 0.0 a 210.8 b 98.3 c |
0.0 a 119.5 b 48.9 c |
0.0 a 119.5 b 48.9 c |
0.0 a 135.4 b 55.7 c |
0.0 a 144.5 b 47.2 c |
0.0 a 144.5 b 47.2 c |
0.0 a 125.4 b 37.3 c |
0.0 a 131.5 b 41.8 c |
0.0 a 124.6 b 36.1 c |
0.0 a 129.5 b 37.6 c |
0.0 a 125.5 b 36.3 c |
0.0 a 126.3 b 38.2 c |
0.0 a 124.4 b 34.6 c |
0.0 a 121.9 b 34.1 c |
0.0 a 123.6 b 32.8 c |
|||||
HSEh1PBE | 0.0 a 210.8 b 98.5 c |
0.0 a 119.9 b 49.0 c |
0.0 a 119.9 b 49.0 c |
0.0 a 135.7 b 55.8 c |
0.0 a 144.8 b 47.5 c |
0.0 a 135.2 b 41.4 c |
0.0 a 131.7 b 41.9 c |
0.0 a 124.9 b 36.4 c |
0.0 a 129.5 b 37.8 c |
0.0 a 125.8 b 36.4 c |
0.0 a 126.5 b 38.5 c |
0.0 a 124.8 b 35.0 c |
0.0 a 121.9 b 34.3 c |
0.0 a 124.0 b 33.1 c |
||||||
TPSSh | 0.0 a 122.9 b |
0.0 a 122.9 b |
0.0 a 140.3 b |
0.0 a 149.4 b 49.1 c |
0.0 a 140.6 b |
0.0 a 132.0 b 39.9 c |
0.0 a 137.9 b |
0.0 a 136.9 b 40.8 c |
0.0 a 133.4 b |
0.0 a 132.2 b 38.1 c |
0.0 a 129.4 b |
0.0 a 131.5 b |
||||||||
wB97X-D | 0.0 a 115.2 b 47.7 c |
0.0 a 140.6 b 46.8 c |
0.0 a 121.8 b 37.2 c |
0.0 a 121.8 b 36.3 c |
0.0 a 123.3 b 36.9 c |
0.0 a 121.8 b 37.2 c |
0.0 a 122.8 b 35.7 c |
0.0 a 122.1 b 34.2 c |
||||||||||||
B97D3 | 0.0 a 121.5 b 42.9 c |
0.0 a 144.4 b 42.3 c |
0.0 a 125.6 b 33.4 c |
0.0 a 124.8 b 32.0 c |
0.0 a 124.8 b 30.4 c |
0.0 a 125.8 b 32.4 c |
0.0 a 125.3 b 31.8 c |
0.0 a 124.2 b 30.2 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 195.5 b 116.2 c |
0.0 a 96.5 b 31.7 c |
0.0 a 96.5 b 31.7 c |
0.0 a 105.3 b 35.8 c |
0.0 a 119.5 b 27.9 c |
0.0 a 111.6 b 22.5 c |
0.0 a 100.4 b 16.0 c |
0.0 a 105.8 b 21.6 c |
0.0 a 98.3 b 15.0 c |
0.0 a 104.9 b 14.3 c |
0.0 a 102.7 b 15.1 c |
0.0 a 99.9 b 18.5 c |
0.0 a 98.5 b 10.0 c |
0.0 a 97.4 b 6.1 c |
0.0 a 92.7 b 9.9 c |
0.0 a 97.0 b 6.7 c |
0.0 a 96.5 b 4.5 c |
||
MP2=FULL | 0.0 a 195.5 b 116.2 c |
0.0 a 96.3 b 31.5 c |
0.0 a 96.3 b 31.5 c |
0.0 a 105.2 b 35.7 c |
0.0 a 120.3 b 27.7 c |
0.0 a 112.4 b 22.3 c |
0.0 a 101.3 b 15.9 c |
0.0 a 106.2 b 21.5 c |
0.0 a 98.7 b 14.9 c |
0.0 a 106.2 b 13.9 c |
0.0 a 103.2 b 15.0 c |
0.0 a 100.5 b 18.5 c |
0.0 a 104.2 b 11.2 c |
0.0 a 99.5 b 6.3 c |
0.0 a 93.4 b 9.9 c |
0.0 a 102.2 b 7.2 c |
0.0 a 98.4 b 4.4 c |
|||
ROMP2 | 0.0 a 243.6 b 132.9 c |
0.0 a 131.3 b 56.2 c |
0.0 a 131.3 b 56.2 c |
0.0 a 145.2 b 65.0 c |
0.0 a 146.9 b 58.4 c |
0.0 a 139.3 b 53.1 c |
0.0 a 127.9 b 50.3 c |
0.0 a 132.0 b 54.1 c |
0.0 a 124.9 b 45.9 c |
0.0 a 131.0 b 44.9 c |
0.0 a 128.9 b 48.2 c |
0.0 a 127.5 b 47.9 c |
0.0 a 123.5 b 40.7 c |
0.0 a 120.4 b 41.9 c |
||||||
MP3 | 0.0 a 127.3 b 48.3 c |
0.0 a 109.1 b |
||||||||||||||||||
MP4 | 0.0 a 105.3 b 40.3 c |
0.0 a 130.5 b 41.9 c |
0.0 a 107.6 b 28.3 c |
0.0 a 112.9 b 28.7 c |
0.0 a 110.0 b 32.7 c |
0.0 a 108.1 b 24.0 c |
0.0 a 102.2 b 25.7 c |
0.0 a 106.7 b 21.0 c |
||||||||||||
MP4=FULL | 0.0 a 105.2 b 40.2 c |
0.0 a 131.4 b 41.7 c |
0.0 a 108.2 b 28.1 c |
0.0 a 110.6 b 32.7 c |
0.0 a 114.2 b 25.2 c |
0.0 a 103.3 b 25.5 c |
0.0 a 112.2 b 21.5 c |
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Configuration interaction | CID | 0.0 a 108.1 b 55.6 c |
0.0 a 108.1 b 55.6 c |
0.0 a 117.7 b 60.4 c |
0.0 a 129.8 b 54.7 c |
0.0 a 115.7 b 49.8 c |
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CISD | 0.0 a 122.1 b 60.3 c |
0.0 a 122.1 b 60.3 c |
0.0 a 134.3 b 66.0 c |
0.0 a 139.7 b 58.1 c |
0.0 a 124.8 b 53.1 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 137.0 b 55.8 c |
0.0 a 137.0 b 55.8 c |
0.0 a 150.4 b 61.4 c |
0.0 a 151.4 b 55.3 c |
0.0 a 144.2 b 50.4 c |
0.0 a 133.1 b 46.2 c |
0.0 a 135.5 b 50.5 c |
0.0 a 129.2 b 44.2 c |
0.0 a 134.4 b 43.8 c |
0.0 a 134.3 b 45.6 c |
0.0 a 132.0 b 46.5 c |
0.0 a 127.7 b 41.2 c |
0.0 a 124.8 b 41.5 c |
0.0 a 126.4 b 39.0 c |
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QCISD(T) | 0.0 a 154.4 b 53.0 c |
0.0 a 135.5 b 41.6 c |
0.0 a 133.7 b 43.4 c |
0.0 a 129.2 b 36.6 c |
0.0 a 125.7 b 37.7 c |
0.0 a 127.7 b 34.4 c |
||||||||||||||
Coupled Cluster | CCD | 0.0 a 107.7 b 50.3 c |
0.0 a 107.7 b 50.3 c |
0.0 a 116.2 b 54.7 c |
0.0 a 127.0 b 49.8 c |
0.0 a 120.2 b 45.0 c |
0.0 a 109.1 b 39.6 c |
0.0 a 112.2 b 44.5 c |
0.0 a 106.2 b 38.5 c |
0.0 a 111.8 b 37.5 c |
0.0 a 111.5 b 39.1 c |
0.0 a 108.3 b 41.5 c |
0.0 a 106.1 b 34.6 c |
0.0 a 101.1 b 34.7 c |
0.0 a 105.0 b 32.0 c |
|||||
CCSD | 0.0 a 150.7 b 57.1 c |
0.0 a 133.5 b 47.2 c |
0.0 a 131.4 b 48.3 c |
0.0 a 126.9 b 42.4 c |
0.0 a 125.5 b 39.6 c |
0.0 a 124.1 b 43.0 c |
0.0 a 125.6 b 40.3 c |
0.0 a 124.9 b |
||||||||||||
CCSD=FULL | 0.0 a 151.4 b 57.0 c |
0.0 a 133.9 b 47.1 c |
0.0 a 131.9 b 48.3 c |
0.0 a 132.1 b 43.5 c |
0.0 a 127.1 b 39.5 c |
0.0 a 124.6 b 43.0 c |
0.0 a 130.1 b 40.6 c |
0.0 a 126.3 b |
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CCSD(T) | 0.0 a 153.5 b 54.1 c |
0.0 a 134.5 b 42.6 c |
0.0 a 132.9 b 44.5 c |
0.0 a 128.1 b 37.4 c |
0.0 a 127.0 b 34.8 c |
0.0 a 124.7 b 38.7 c |
0.0 a 126.5 b 35.1 c |
0.0 a 125.6 b |
||||||||||||
CCSD(T)=FULL | 0.0 a 154.2 b 54.0 c |
0.0 a 135.0 b 42.5 c |
0.0 a 133.4 b 44.6 c |
0.0 a 133.4 b 38.6 c |
0.0 a 128.8 b 34.8 c |
0.0 a 125.4 b 38.7 c |
0.0 a 131.1 b 35.4 c |
0.0 a 127.9 b 33.5 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 | 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 127.4 b 104.6 c |
0.0 a 141.9 b 88.4 c |
0.0 a 128.4 b 105.9 c |
0.0 a 142.1 b 86.4 c |
0.0 a 129.1 b 100.6 c |
0.0 a 129.0 b 100.6 c |
0.0 a 131.3 b 76.1 c |
||
density functional | B3LYP | 0.0 a 109.6 b 49.8 c |
0.0 a 125.1 b 44.2 c |
0.0 a 111.9 b 53.5 c |
0.0 a 127.1 b 44.5 c |
0.0 a 119.5 b 44.0 c |
0.0 a 119.9 b 44.3 c |
0.0 a 125.8 b 33.5 c |
||
PBEPBE | 0.0 a 126.0 b 25.6 c |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 75.1 b 30.6 c |
0.0 a 97.9 b 22.8 c |
0.0 a 78.0 b 29.6 c |
0.0 a 102.0 b 21.5 c |
0.0 a 79.7 b 21.7 c |
0.0 a 79.4 b 21.6 c |
0.0 a 98.1 b 7.8 c |