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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 | hydrocyanonium cation | ![]() |
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b | CNH2+ | 9000317 | N-protonated hydrogen isocyanide | ![]() |
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c | HCNH+ | 54980119 | N-protonated HCN | ![]() |
composite | G2 | 0.0 a -281.1 c |
---|---|---|
G3 | 0.0 a -283.7 c |
|
G3B3 | 0.0 a -69.5 b -278.6 c |
|
CBS-Q | 0.0 a -78.7 b -285.7 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 -89.5 b -223.6 c |
0.0 a -123.0 b -292.6 c |
0.0 a -123.0 b -292.6 c |
0.0 a -107.5 b -269.6 c |
0.0 a -90.4 b -257.4 c |
0.0 a -101.9 b -262.7 c |
0.0 a -101.6 b -261.3 c |
0.0 a -90.1 b -257.9 c |
0.0 a -97.8 b -265.1 c |
0.0 a -98.9 b -267.0 c |
0.0 a -96.4 b -267.6 c |
0.0 a -95.1 b -254.8 c |
0.0 a -97.1 b -266.1 c |
0.0 a -97.0 b -267.0 c |
0.0 a -95.8 b -254.4 c |
0.0 a -96.6 b -265.9 c |
0.0 a -96.9 b -266.7 c |
0.0 a -96.6 b -265.8 c |
|
density functional | LSDA | 0.0 a -54.7 b -262.6 c |
0.0 a -72.5 b -316.5 c |
0.0 a -72.5 b -316.5 c |
0.0 a -60.1 b -301.6 c |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
|||||
BLYP | 0.0 a -57.0 b -227.7 c |
0.0 a -66.4 b -291.2 c |
0.0 a -66.4 b -291.2 c |
0.0 a -56.5 b -276.8 c |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||||||||
B1B95 | 0.0 a -70.3 b -249.0 c |
0.0 a -82.9 b -307.7 c |
0.0 a -82.9 b -307.7 c |
0.0 a -69.0 b -292.7 c |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
|||||||
B3LYP | 0.0 a -69.7 b -239.4 c |
0.0 a -82.6 b -302.1 c |
0.0 a -82.6 b -302.1 c |
0.0 a -72.2 b -286.5 c |
0.0 a -61.7 b -265.7 c |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
0.0 a -68.6 b -277.4 c |
NC NC |
NC NC |
NC NC |
NC NC |
|||
B3LYPultrafine | NC NC |
NC NC |
||||||||||||||||||
B3PW91 | 0.0 a -68.9 b -244.3 c |
0.0 a -87.3 b -307.0 c |
0.0 a -87.3 b -307.0 c |
0.0 a -74.2 b -290.7 c |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||||||||
mPW1PW91 | 0.0 a -71.9 b -246.3 c |
0.0 a -90.9 b -308.6 c |
0.0 a -90.9 b -308.6 c |
0.0 a -77.3 b -291.8 c |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||||||
M06-2X | 0.0 a -107.7 b -322.3 c |
|||||||||||||||||||
PBEPBE | 0.0 a -53.9 b -237.0 c |
0.0 a -69.3 b -297.3 c |
0.0 a -69.3 b -297.3 c |
0.0 a -56.5 b -282.3 c |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||||||
PBE1PBE | NC NC |
|||||||||||||||||||
TPSSh | 0.0 a -57.1 b |
NC NC |
||||||||||||||||||
wB97X-D | 0.0 a -96.9 b -310.8 c |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
0.0 a -75.8 b -281.6 c |
||||||||||||
B97D3 | 0.0 a -81.2 b -295.5 c |
NC NC |
NC NC |
NC NC |
NC NC |
0.0 a -63.5 b -271.7 c |
NC NC |
0.0 a -64.3 b -271.6 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 -75.3 b -336.2 c |
NC NC |
NC NC |
0.0 a -97.9 b -358.5 c |
0.0 a -94.3 b -335.2 c |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
0.0 a -100.9 b -342.1 c |
NC NC |
NC NC |
||||
MP2=FULL | 0.0 a -75.2 b -336.2 c |
NC NC |
NC NC |
0.0 a -98.0 b -358.6 c |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
|||||
MP3 | NC NC |
|||||||||||||||||||
MP4 | 0.0 a -99.4 b -340.5 c |
NC NC |
NC NC |
NC NC |
||||||||||||||||
B2PLYP | NC NC |
|||||||||||||||||||
Configuration interaction | CID | 0.0 a -110.5 b -332.6 c |
0.0 a -110.5 b -332.6 c |
0.0 a -101.3 b -315.2 c |
NC NC |
NC NC |
||||||||||||||
CISD | 0.0 a -102.3 b -325.2 c |
0.0 a -102.3 b -325.2 c |
0.0 a -91.1 b -305.8 c |
NC NC |
NC NC |
|||||||||||||||
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 -94.7 b -325.5 c |
0.0 a -94.7 b -325.5 c |
0.0 a -83.0 b -305.9 c |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
|||||||
QCISD(T) | NC NC |
NC NC |
NC NC |
|||||||||||||||||
Coupled Cluster | CCD | 0.0 a -109.9 b -339.1 c |
0.0 a -109.9 b -339.1 c |
0.0 a -101.8 b -322.8 c |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
0.0 a -121.7 b |
||||||
CCSD | NC NC |
NC NC |
NC NC |
|||||||||||||||||
CCSD(T) | NC NC |
NC NC |
NC NC |
NC NC |
||||||||||||||||
CCSD(T)=FULL | 0.0 a -62.7 b -276.0 c |
NC NC |
NC NC |
NC NC |
||||||||||||||||
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 -106.9 b -271.2 c |
0.0 a -88.8 b -250.0 c |
0.0 a -108.0 b -268.7 c |
0.0 a -88.0 b -255.6 c |
0.0 a -110.5 b -277.9 c |
0.0 a -110.7 b -277.8 c |
0.0 a -97.3 b -267.0 c |
||
density functional | B3LYP | 0.0 a -86.0 b -284.6 c |
-42781.6 b -42966.0 c |
0.0 a -85.6 b -278.8 c |
-42799.4 b -42987.2 c |
0.0 a -79.4 b -295.9 c |
0.0 a -79.5 b -295.2 c |
NC NC |
||
PBEPBE | NC NC |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a -113.5 b -362.7 c |
-42405.5 b -42635.2 c |
-42134.3 b -42385.4 c |
-42463.0 b -42696.4 c |
NC NC |
NC NC |
NC NC |