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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 | NCN | 1884646 | Cyanoimidogen | ![]() |
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b | CNN | 2468817 | Diazocarbene | ![]() |
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c | CN2 | 253308702 | 3H-Diazirin-3-ylidene | ![]() |
composite | G1 | 0.0 a 128.5 c |
---|---|---|
G2MP2 | 0.0 a 119.8 c |
|
G2 | 0.0 a 133.1 b 124.4 c |
|
G3 | 0.0 a 136.5 b 145.9 c |
|
G3B3 | 0.0 a 129.4 b 136.9 c |
|
G4 | 0.0 a 123.6 b 123.9 c |
|
CBS-Q | 0.0 a 133.3 b 144.8 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 185.1 b 381.7 c |
0.0 a 168.2 b 482.8 c |
0.0 a 168.2 b 482.8 c |
0.0 a 168.9 b 469.1 c |
0.0 a 151.8 b 268.0 c |
0.0 a 151.8 b 268.0 c |
0.0 a 146.7 b 264.1 c |
0.0 a 148.7 b 268.3 c |
0.0 a 148.7 b 268.3 c |
0.0 a 144.4 b 260.0 c |
0.0 a 147.9 b 274.0 c |
0.0 a 148.4 b 263.7 c |
0.0 a 142.5 b 259.3 c |
0.0 a 142.2 b 257.7 c |
0.0 a 147.7 b 258.2 c |
0.0 a 142.8 b 258.3 c |
0.0 a 142.1 b 257.2 c |
0.0 a 142.8 b 258.3 c |
|
ROHF | 0.0 a 205.6 b |
0.0 a 205.6 b |
0.0 a 215.8 b |
0.0 a 213.0 b |
0.0 a 213.0 b |
0.0 a 208.4 b |
0.0 a 210.7 b |
0.0 a 210.7 b |
0.0 a 208.8 b |
0.0 a 211.2 b |
0.0 a 207.5 b |
0.0 a 207.5 b |
0.0 a 212.9 b |
0.0 a 208.0 b |
0.0 a 207.6 b |
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density functional | LSDA | 0.0 a 132.4 c |
0.0 a 266.1 c |
0.0 a 266.1 c |
0.0 a 250.4 c |
0.0 a 122.8 c |
0.0 a 122.8 c |
0.0 a 118.6 c |
0.0 a 132.3 c |
0.0 a 132.3 c |
0.0 a 119.9 c |
0.0 a 134.1 c |
0.0 a 119.3 c |
0.0 a 126.4 c |
0.0 a 117.2 c |
0.0 a 125.4 c |
||||
BLYP | 0.0 a 135.7 b 143.3 c |
0.0 a 144.8 b 277.1 c |
0.0 a 144.8 b 277.1 c |
0.0 a 132.2 b 268.3 c |
0.0 a 120.0 b 160.5 c |
0.0 a 120.0 b 160.5 c |
0.0 a 116.4 b 157.4 c |
0.0 a 121.3 b 169.3 c |
0.0 a 121.3 b 169.3 c |
0.0 a 115.4 b 160.6 c |
0.0 a 121.0 b 172.9 c |
0.0 a 113.5 b 157.2 c |
0.0 a 119.0 b 167.3 c |
|||||||
B1B95 | 0.0 a 136.6 b 156.2 c |
0.0 a 144.9 b 292.2 c |
0.0 a 144.9 b 292.2 c |
0.0 a 133.7 b 277.6 c |
0.0 a 119.4 b 135.1 c |
0.0 a 119.4 b 135.1 c |
0.0 a 115.4 b 131.5 c |
0.0 a 119.2 b 139.9 c |
0.0 a 119.2 b 139.9 c |
0.0 a 113.7 b 132.2 c |
0.0 a 118.5 b 144.5 c |
0.0 a 114.4 b 131.3 c |
0.0 a 114.7 b 135.2 c |
0.0 a 115.5 b 128.6 c |
0.0 a 115.0 b 134.3 c |
|||||
B3LYP | 0.0 a 137.2 b 164.1 c |
0.0 a 148.0 b 301.6 c |
0.0 a 148.0 b 301.6 c |
0.0 a 135.7 b 287.1 c |
0.0 a 123.2 b 159.6 c |
0.0 a 123.2 b 159.6 c |
0.0 a 119.1 b 156.3 c |
0.0 a 123.9 b 166.9 c |
0.0 a 123.9 b 166.9 c |
0.0 a 117.8 b 158.6 c |
0.0 a 123.1 b 170.9 c |
0.0 a 117.5 b 156.1 c |
0.0 a 120.4 b 163.7 c |
0.0 a 120.4 b 162.6 c |
0.0 a 118.7 b 154.2 c |
0.0 a 120.5 b 162.7 c |
0.0 a 120.1 b 161.9 c |
|||
B3LYPultrafine | 0.0 a 123.2 b 159.6 c |
0.0 a 123.1 b 170.9 c |
0.0 a 117.5 b 156.1 c |
0.0 a 120.4 b 163.7 c |
0.0 a 118.7 b 154.2 c |
0.0 a 120.5 b 162.7 c |
||||||||||||||
B3PW91 | 0.0 a 141.3 b 166.9 c |
0.0 a 146.7 b 299.3 c |
0.0 a 146.7 b 299.3 c |
0.0 a 134.5 b 285.4 c |
0.0 a 119.8 b 151.2 c |
0.0 a 119.8 b 151.2 c |
0.0 a 116.4 b 147.9 c |
0.0 a 120.2 b 157.0 c |
0.0 a 120.2 b 157.0 c |
0.0 a 115.2 b 149.9 c |
0.0 a 119.5 b 161.0 c |
0.0 a 114.9 b 147.7 c |
0.0 a 116.2 b 153.4 c |
|||||||
mPW1PW91 | 0.0 a 142.4 b 174.2 c |
0.0 a 147.7 b 306.1 c |
0.0 a 147.7 b 306.1 c |
0.0 a 135.9 b 291.8 c |
0.0 a 120.9 b 152.6 c |
0.0 a 120.9 b 152.6 c |
0.0 a 117.3 b 149.0 c |
0.0 a 121.1 b 157.7 c |
0.0 a 121.1 b 157.7 c |
0.0 a 116.3 b 150.9 c |
0.0 a 120.3 b 162.1 c |
0.0 a 116.2 b 149.0 c |
0.0 a 116.9 b 154.0 c |
0.0 a 117.6 b 146.4 c |
0.0 a 117.1 b 153.0 c |
|||||
M06-2X | 0.0 a 126.2 b 144.5 c |
0.0 a 132.5 b 275.8 c |
0.0 a 132.5 b 275.7 c |
0.0 a 126.7 b 269.3 c |
0.0 a 111.9 b 113.0 c |
0.0 a 111.9 b 113.0 c |
0.0 a 107.3 b 109.6 c |
0.0 a 113.0 b 119.2 c |
0.0 a 113.0 b 119.2 c |
0.0 a 106.1 b 109.9 c |
0.0 a 111.4 b 122.4 c |
0.0 a 107.6 b 108.4 c |
0.0 a 107.9 b 114.4 c |
0.0 a 108.1 b 106.0 c |
0.0 a 108.2 b 114.1 c |
|||||
PBEPBE | 0.0 a 141.3 b 143.1 c |
0.0 a 143.7 b 270.5 c |
0.0 a 143.7 b 270.5 c |
0.0 a 131.2 b 262.9 c |
0.0 a 115.5 b 144.4 c |
0.0 a 115.5 b 144.4 c |
0.0 a 112.0 b 140.8 c |
0.0 a 115.9 b 150.8 c |
0.0 a 115.9 b 150.8 c |
0.0 a 111.3 b 143.4 c |
0.0 a 115.6 b 154.8 c |
0.0 a 109.9 b 141.1 c |
0.0 a 112.8 b 148.0 c |
0.0 a 111.5 b 138.6 c |
0.0 a 112.8 b 146.6 c |
|||||
PBEPBEultrafine | 0.0 a 115.5 b 144.4 c |
0.0 a 115.6 b 154.8 c |
0.0 a 109.9 b 141.1 c |
0.0 a 112.8 b 148.0 c |
0.0 a 111.5 b 138.6 c |
0.0 a 112.8 b 146.6 c |
||||||||||||||
PBE1PBE | 0.0 a 143.3 b 171.9 c |
0.0 a 147.5 b 302.9 c |
0.0 a 147.5 b 302.9 c |
0.0 a 136.0 b 289.6 c |
0.0 a 120.1 b 148.3 c |
0.0 a 120.1 b 148.3 c |
0.0 a 116.3 b 144.6 c |
0.0 a 120.0 b 153.1 c |
0.0 a 120.0 b 153.1 c |
0.0 a 115.3 b 146.1 c |
0.0 a 119.2 b 157.4 c |
0.0 a 115.5 b 144.8 c |
0.0 a 115.7 b 148.9 c |
0.0 a 116.5 b 141.8 c |
0.0 a 115.9 b 147.8 c |
|||||
HSEh1PBE | 0.0 a 143.4 b 173.5 c |
0.0 a 147.9 b 306.5 c |
0.0 a 147.9 b 306.5 c |
0.0 a 136.3 b 292.2 c |
0.0 a 120.6 b 151.4 c |
0.0 a 120.6 b 151.4 c |
0.0 a 120.5 b 156.4 c |
0.0 a 120.5 b 156.4 c |
0.0 a 115.5 b 149.6 c |
0.0 a 119.7 b 160.9 c |
0.0 a 115.8 b 147.9 c |
0.0 a 116.2 b 152.6 c |
0.0 a 116.8 b 144.9 c |
0.0 a 116.4 b 151.5 c |
||||||
TPSSh | 0.0 a 142.6 b 288.1 c |
0.0 a 142.6 b 288.1 c |
0.0 a 131.6 b 278.9 c |
0.0 a 117.8 b 151.5 c |
0.0 a 117.8 b 151.5 c |
0.0 a 114.7 b 148.5 c |
0.0 a 118.6 b 157.0 c |
0.0 a 114.3 b 150.7 c |
0.0 a 118.3 b 161.7 c |
0.0 a 113.4 b 148.4 c |
0.0 a 114.9 b 154.5 c |
0.0 a 115.5 b 146.1 c |
0.0 a 115.3 b 153.7 c |
|||||||
wB97X-D | 0.0 a 142.4 b 292.2 c |
0.0 a 117.4 b 136.8 c |
0.0 a 113.8 b 133.5 c |
0.0 a 117.7 b |
0.0 a 117.0 b 146.8 c |
0.0 a 93.8 b 133.5 c |
0.0 a 113.5 b 137.9 c |
0.0 a 114.0 b 137.2 c |
||||||||||||
B97D3 | 0.0 a 141.2 b 287.7 c |
0.0 a 113.3 b 159.4 c |
0.0 a 109.7 b 156.4 c |
0.0 a 113.7 b 165.4 c |
0.0 a 112.7 b 163.0 c |
0.0 a 113.6 b 170.9 c |
0.0 a 110.4 b 164.7 c |
0.0 a 110.7 b 163.9 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 | ||
Moller Plesset perturbation | MP2 | NC NC |
0.0 a 111.1 b 208.8 c |
0.0 a 111.1 b 208.8 c |
0.0 a 105.3 b 194.2 c |
0.0 a 101.7 b 55.2 c |
0.0 a 101.7 b 55.2 c |
0.0 a 96.7 b 48.7 c |
0.0 a 99.9 b 54.2 c |
0.0 a 99.9 b 54.2 c |
0.0 a 96.6 b 47.0 c |
0.0 a 102.3 b 61.7 c |
0.0 a 95.8 b 50.6 c |
0.0 a 96.4 b 42.4 c |
0.0 a 95.9 b 37.0 c |
0.0 a 97.2 b 45.3 c |
0.0 a 96.6 b 40.1 c |
0.0 a 35.2 c |
||
MP2=FULL | NC NC |
0.0 a 110.8 b 208.4 c |
0.0 a 110.8 b 208.4 c |
0.0 a 105.0 b 193.8 c |
0.0 a 103.0 b 57.6 c |
0.0 a 103.0 b 57.6 c |
0.0 a 97.4 b 50.9 c |
0.0 a 100.8 b 55.4 c |
0.0 a 100.8 b 55.4 c |
0.0 a 101.1 b 53.5 c |
0.0 a 102.9 b 62.8 c |
0.0 a 96.1 b 51.5 c |
0.0 a 99.7 b 49.3 c |
0.0 a 97.3 b 41.7 c |
0.0 a 97.7 b 46.3 c |
0.0 a 100.6 b 47.7 c |
0.0 a 40.0 c |
|||
MP3 | 0.0 a 103.6 c |
0.0 a 99.2 c |
0.0 a 111.3 c |
0.0 a 98.6 c |
0.0 a 96.0 c |
|||||||||||||||
MP3=FULL | 0.0 a 106.0 c |
0.0 a 101.3 c |
0.0 a 112.7 c |
0.0 a 99.5 c |
0.0 a 102.5 c |
|||||||||||||||
MP4 | 0.0 a 232.4 c |
0.0 a 88.6 c |
0.0 a 83.3 c |
0.0 a 90.7 c |
0.0 a 83.0 c |
0.0 a 74.9 c |
0.0 a 79.1 c |
0.0 a 73.5 c |
||||||||||||
MP4=FULL | 0.0 a 232.4 c |
0.0 a 91.2 c |
0.0 a 85.1 c |
0.0 a 84.1 c |
0.0 a 82.5 c |
0.0 a 80.0 c |
0.0 a 81.7 c |
|||||||||||||
Configuration interaction | CID | 0.0 a 134.0 b 315.1 c |
0.0 a 134.0 b 315.1 c |
0.0 a 128.3 b 298.2 c |
0.0 a 119.1 b 135.2 c |
0.0 a 115.6 b 135.2 c |
||||||||||||||
CISD | 0.0 a 149.3 b 339.0 c |
0.0 a 149.3 b 339.0 c |
0.0 a 144.7 b 326.7 c |
0.0 a 127.7 b 154.3 c |
0.0 a 123.5 b 152.8 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 162.0 b 332.5 c |
0.0 a 162.0 b 332.5 c |
0.0 a 157.7 b 325.6 c |
0.0 a 136.7 b 157.3 c |
0.0 a 136.7 b 157.3 c |
0.0 a 131.6 b 152.8 c |
0.0 a 130.7 b 154.0 c |
0.0 a 130.7 b 154.0 c |
0.0 a 128.5 b 148.5 c |
0.0 a 134.7 b 162.0 c |
0.0 a 128.0 b 151.9 c |
0.0 a 127.7 b 145.7 c |
0.0 a 128.6 b 149.4 c |
0.0 a 128.1 b 144.5 c |
|||||
QCISD(T) | 0.0 a 133.9 b 142.7 c |
0.0 a 131.5 b 145.9 c |
0.0 a 125.2 b 137.1 c |
0.0 a 125.3 b 130.7 c |
0.0 a 125.6 b 134.3 c |
0.0 a 125.6 b 129.7 c |
||||||||||||||
Coupled Cluster | CCD | 0.0 a 130.3 b 282.5 c |
0.0 a 130.3 b 282.5 c |
0.0 a 123.6 b 265.5 c |
0.0 a 113.5 b 106.1 c |
0.0 a 113.5 b 106.1 c |
0.0 a 108.5 b 101.5 c |
0.0 a 109.1 b 104.8 c |
0.0 a 109.1 b 104.8 c |
0.0 a 107.3 b 99.0 c |
0.0 a 112.7 b 113.3 c |
0.0 a 105.7 b 100.4 c |
0.0 a 107.3 b 97.2 c |
0.0 a 106.9 b 97.9 c |
0.0 a 107.8 b 95.7 c |
|||||
CCSD | 0.0 a 134.7 b 152.5 c |
0.0 a 132.5 b 157.2 c |
0.0 a 125.9 b 146.9 c |
0.0 a 125.5 b 141.2 c |
0.0 a 125.2 b 137.5 c |
0.0 a 126.4 b 144.5 c |
0.0 a 126.0 b 140.1 c |
0.0 a 125.0 b 136.5 c |
||||||||||||
CCSD=FULL | 0.0 a 135.9 b 154.6 c |
0.0 a 133.1 b 158.5 c |
0.0 a 126.2 b 147.8 c |
0.0 a 128.4 b 146.9 c |
0.0 a 126.1 b 141.1 c |
0.0 a 127.0 b 145.5 c |
0.0 a 129.5 b 145.7 c |
0.0 a 140.2 c |
||||||||||||
CCSD(T) | 0.0 a 132.7 b 139.5 c |
0.0 a 130.2 b 142.6 c |
0.0 a 123.9 b 133.8 c |
0.0 a 123.8 b 127.2 c |
0.0 a 123.5 b 124.0 c |
0.0 a 124.2 b 130.9 c |
0.0 a 124.1 b 126.3 c |
0.0 a 123.2 b 123.0 c |
||||||||||||
CCSD(T)=FULL | 0.0 a 133.9 b 141.8 c |
0.0 a 130.9 b 143.9 c |
0.0 a 124.3 b 134.8 c |
0.0 a 126.8 b 133.4 c |
0.0 a 124.6 b 127.8 c |
0.0 a 124.9 b 132.1 c |
0.0 a 127.7 b 132.5 c |
0.0 a 124.4 b 126.9 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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 146.8 b 435.0 c |
0.0 a 141.0 b 252.5 c |
0.0 a 151.4 b 437.3 c |
0.0 a 144.9 b 260.9 c |
0.0 a 156.1 b 457.1 c |
0.0 a 156.2 b 456.7 c |
0.0 a 142.9 b 260.1 c |
||
density functional | B3LYP | 0.0 a 109.2 b 249.4 c |
0.0 a 111.4 b 145.6 c |
0.0 a 113.9 b 252.1 c |
0.0 a 116.1 b 154.5 c |
0.0 a 119.4 b 267.5 c |
0.0 a 119.9 b 267.0 c |
0.0 a 120.1 b 163.7 c |
||
PBEPBE | 0.0 a 112.6 b 147.6 c |
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Moller Plesset perturbation | MP2 | 0.0 a 73.7 b 135.2 c |
0.0 a 89.3 b 28.2 c |
0.0 a 78.6 b 132.2 c |
0.0 a 93.2 b 32.6 c |
0.0 a 84.2 b 158.2 c |
0.0 a 83.9 b 155.6 c |
0.0 a 98.0 b 44.7 c |