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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 | HCN+ | 74908 | hydrogen cyanide cation | ![]() |
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b | HNC+ | 6914074 | hydrogen isocyanide cation | ![]() |
composite | G2 | 0.0 a -89.4 b |
---|---|---|
G3 | 0.0 a -91.0 b |
|
G3B3 | 0.0 a -85.0 b |
|
G4 | 0.0 a -83.6 b |
|
CBS-Q | 0.0 a -96.0 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -136.4 b |
0.0 a -131.1 b |
0.0 a -131.1 b |
0.0 a -122.9 b |
0.0 a -74.6 b |
0.0 a -79.8 b |
0.0 a -78.7 b |
0.0 a -76.9 b |
0.0 a -80.6 b |
0.0 a -77.6 b |
0.0 a -77.6 b |
0.0 a -83.7 b |
0.0 a -73.7 b |
0.0 a -77.1 b |
0.0 a -78.3 b |
0.0 a -71.3 b |
0.0 a -76.6 b |
0.0 a -78.0 b |
0.0 a -76.7 b |
ROHF | 0.0 a -87.1 b |
0.0 a -87.1 b |
0.0 a -75.7 b |
0.0 a -43.9 b |
0.0 a -49.2 b |
0.0 a -43.0 b |
0.0 a -47.2 b |
0.0 a -51.0 b |
0.0 a -51.2 b |
0.0 a -54.1 b |
0.0 a -43.6 b |
0.0 a -50.6 b |
0.0 a -52.1 b |
0.0 a -41.3 b |
0.0 a -50.2 b |
0.0 a -51.9 b |
||||
density functional | BLYP | 0.0 a -119.3 b |
0.0 a -119.3 b |
0.0 a -55.7 b |
0.0 a -60.6 b |
0.0 a -61.2 b |
0.0 a -63.9 b |
0.0 a -59.9 b |
0.0 a -61.1 b |
|||||||||||
B1B95 | 0.0 a -62.0 b |
0.0 a -70.2 b |
0.0 a -70.2 b |
0.0 a -74.7 b |
0.0 a -76.1 b |
0.0 a -79.6 b |
0.0 a -80.2 b |
0.0 a -81.9 b |
0.0 a -71.9 b |
0.0 a -79.6 b |
||||||||||
B3LYP | 0.0 a -48.3 b |
0.0 a -59.0 b |
0.0 a -64.0 b |
0.0 a -63.9 b |
0.0 a -67.0 b |
0.0 a -70.5 b |
0.0 a -67.3 b |
0.0 a -70.4 b |
0.0 a -72.2 b |
0.0 a -62.2 b |
0.0 a -70.0 b |
0.0 a -71.4 b |
0.0 a -62.4 b |
0.0 a -69.7 b |
0.0 a -71.2 b |
|||||
B3LYPultrafine | 0.0 a -59.0 b |
0.0 a -64.0 b |
0.0 a -63.9 b |
0.0 a -67.0 b |
0.0 a -67.3 b |
0.0 a -70.4 b |
0.0 a -72.2 b |
0.0 a -62.2 b |
0.0 a -70.0 b |
0.0 a -62.4 b |
0.0 a -69.7 b |
|||||||||
B3PW91 | 0.0 a -58.1 b |
0.0 a -70.2 b |
0.0 a -75.4 b |
0.0 a -74.8 b |
0.0 a -77.0 b |
0.0 a -80.5 b |
0.0 a -77.6 b |
0.0 a -80.2 b |
0.0 a -82.2 b |
0.0 a -72.0 b |
0.0 a -79.8 b |
0.0 a -71.4 b |
0.0 a -79.5 b |
|||||||
mPW1PW91 | 0.0 a -61.6 b |
0.0 a -70.8 b |
0.0 a -76.1 b |
0.0 a -75.5 b |
0.0 a -77.5 b |
0.0 a -81.1 b |
0.0 a -78.0 b |
0.0 a -80.5 b |
0.0 a -82.9 b |
0.0 a -72.7 b |
0.0 a -80.2 b |
0.0 a -71.9 b |
0.0 a -79.9 b |
|||||||
M06-2X | 0.0 a -77.6 b |
0.0 a -115.9 b |
0.0 a -115.9 b |
0.0 a -106.7 b |
0.0 a -78.0 b |
0.0 a -82.6 b |
0.0 a -82.0 b |
0.0 a -85.2 b |
0.0 a -88.7 b |
0.0 a -85.6 b |
0.0 a -91.3 b |
0.0 a -79.4 b |
0.0 a -87.7 b |
0.0 a -79.1 b |
0.0 a -87.7 b |
|||||
PBEPBE | 0.0 a -117.7 b |
0.0 a -128.1 b |
0.0 a -128.1 b |
0.0 a -131.3 b |
0.0 a -78.1 b |
|||||||||||||||
PBEPBEultrafine | 0.0 a -128.9 b |
|||||||||||||||||||
PBE1PBE | 0.0 a -62.8 b |
0.0 a -71.3 b |
0.0 a -71.3 b |
0.0 a -76.0 b |
0.0 a -77.8 b |
0.0 a -81.5 b |
0.0 a -78.4 b |
0.0 a -80.9 b |
0.0 a -83.2 b |
0.0 a -73.3 b |
0.0 a -80.6 b |
0.0 a -72.4 b |
0.0 a -80.3 b |
|||||||
HSEh1PBE | 0.0 a -61.4 b |
0.0 a -70.7 b |
0.0 a -76.0 b |
0.0 a -75.5 b |
0.0 a -77.2 b |
0.0 a -80.8 b |
0.0 a -78.0 b |
0.0 a -80.3 b |
0.0 a -82.6 b |
0.0 a -72.6 b |
0.0 a -80.0 b |
0.0 a -72.0 b |
0.0 a -79.7 b |
|||||||
TPSSh | 0.0 a -46.0 b |
0.0 a -59.5 b |
0.0 a -64.4 b |
0.0 a -64.0 b |
0.0 a -65.2 b |
0.0 a -68.8 b |
0.0 a -65.9 b |
0.0 a -68.6 b |
0.0 a -70.8 b |
0.0 a -60.6 b |
0.0 a -68.6 b |
0.0 a -69.6 b |
0.0 a -60.2 b |
0.0 a -68.4 b |
0.0 a -69.3 b |
|||||
wB97X-D | 0.0 a -53.6 b |
0.0 a -103.6 b |
0.0 a -103.6 b |
0.0 a -92.9 b |
0.0 a -65.2 b |
0.0 a -70.2 b |
0.0 a -69.5 b |
0.0 a -70.7 b |
0.0 a -74.2 b |
0.0 a -72.8 b |
0.0 a -74.4 b |
0.0 a -76.4 b |
0.0 a -78.7 b |
0.0 a -73.5 b |
0.0 a -75.4 b |
0.0 a -64.8 b |
0.0 a -73.3 b |
0.0 a -75.2 b |
||
B97D3 | 0.0 a -32.1 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a -74.7 b |
0.0 a -78.5 b |
0.0 a -77.0 b |
0.0 a -78.6 b |
0.0 a -82.8 b |
0.0 a -83.3 b |
0.0 a -83.7 b |
0.0 a -83.8 b |
0.0 a -77.3 b |
0.0 a -81.9 b |
0.0 a -83.6 b |
0.0 a -74.5 b |
0.0 a -81.0 b |
0.0 a -83.1 b |
|||||
MP2=FULL | 0.0 a -75.8 b |
0.0 a -79.8 b |
0.0 a -78.3 b |
0.0 a -79.2 b |
0.0 a -83.4 b |
0.0 a -86.6 b |
0.0 a -86.2 b |
0.0 a -84.7 b |
0.0 a -77.6 b |
0.0 a -84.4 b |
0.0 a -86.4 b |
0.0 a -74.9 b |
0.0 a -83.9 b |
0.0 a -86.1 b |
||||||
ROMP2 | 0.0 a -146.2 b |
0.0 a -145.6 b |
0.0 a -134.7 b |
0.0 a -100.1 b |
0.0 a -101.7 b |
0.0 a -103.2 b |
0.0 a -107.2 b |
0.0 a -109.1 b |
0.0 a -110.3 b |
0.0 a -108.0 b |
0.0 a -101.8 b |
0.0 a -108.1 b |
0.0 a -100.0 b |
|||||||
MP3 | 0.0 a -50.9 b |
0.0 a -52.9 b |
0.0 a -57.5 b |
0.0 a -58.8 b |
0.0 a -51.8 b |
0.0 a -56.1 b |
||||||||||||||
MP3=FULL | 0.0 a -52.0 b |
0.0 a -55.7 b |
0.0 a -54.3 b |
0.0 a -53.8 b |
0.0 a -57.9 b |
0.0 a -62.3 b |
0.0 a -60.2 b |
0.0 a -59.7 b |
0.0 a -52.1 b |
0.0 a -58.7 b |
0.0 a -49.4 b |
0.0 a -59.2 b |
||||||||
MP4 | 0.0 a -59.3 b |
0.0 a -67.4 b |
0.0 a -68.9 b |
0.0 a -68.7 b |
0.0 a -60.2 b |
0.0 a -67.5 b |
0.0 a -56.6 b |
0.0 a -66.8 b |
||||||||||||
MP4=FULL | 0.0 a -60.7 b |
0.0 a -69.9 b |
0.0 a -72.3 b |
0.0 a -60.7 b |
0.0 a -70.3 b |
0.0 a -57.9 b |
0.0 a -69.4 b |
|||||||||||||
B2PLYP | 0.0 a -97.8 b |
0.0 a -69.8 b |
0.0 a -74.4 b |
0.0 a -73.5 b |
0.0 a -75.9 b |
0.0 a -79.7 b |
0.0 a -78.1 b |
0.0 a -80.4 b |
0.0 a -81.3 b |
0.0 a -72.3 b |
0.0 a -79.4 b |
0.0 a -71.5 b |
0.0 a -79.0 b |
|||||||
B2PLYP=FULL | 0.0 a -97.8 b |
0.0 a -70.1 b |
0.0 a -74.8 b |
0.0 a -73.9 b |
0.0 a -76.2 b |
0.0 a -79.9 b |
0.0 a -79.0 b |
0.0 a -81.1 b |
0.0 a -81.5 b |
0.0 a -72.4 b |
0.0 a -80.2 b |
0.0 a -71.7 b |
0.0 a -80.0 b |
|||||||
B2PLYP=FULLultrafine | 0.0 a -97.8 b |
0.0 a -74.8 b |
0.0 a -73.9 b |
0.0 a -76.2 b |
0.0 a -79.9 b |
0.0 a -79.0 b |
0.0 a -81.1 b |
0.0 a -81.5 b |
0.0 a -71.7 b |
|||||||||||
Configuration interaction | CID | 0.0 a -56.2 b |
0.0 a -59.0 b |
0.0 a -63.4 b |
0.0 a -56.9 b |
0.0 a -62.1 b |
||||||||||||||
CISD | 0.0 a -68.7 b |
0.0 a -71.2 b |
0.0 a -74.6 b |
0.0 a -69.0 b |
0.0 a -73.2 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a -143.0 b |
0.0 a -143.0 b |
0.0 a -131.0 b |
0.0 a -81.4 b |
0.0 a -84.9 b |
0.0 a -83.1 b |
0.0 a -83.6 b |
0.0 a -87.2 b |
0.0 a -88.0 b |
0.0 a -88.2 b |
0.0 a -88.6 b |
0.0 a -81.6 b |
0.0 a -86.7 b |
0.0 a -79.3 b |
0.0 a -86.3 b |
||||
QCISD(T) | 0.0 a -88.5 b |
0.0 a -90.8 b |
0.0 a -100.0 b |
0.0 a -94.7 b |
0.0 a -89.9 b |
0.0 a -99.8 b |
0.0 a -91.7 b |
0.0 a -99.9 b |
||||||||||||
QCISD(T)=FULL | 0.0 a -89.2 b |
0.0 a -91.8 b |
0.0 a -100.5 b |
0.0 a -89.4 b |
0.0 a -98.2 b |
0.0 a -104.6 b |
0.0 a -91.2 b |
0.0 a -97.4 b |
||||||||||||
QCISD(TQ) | 0.0 a -89.9 b |
0.0 a -89.0 b |
0.0 a -91.8 b |
0.0 a -103.0 b |
0.0 a -98.5 b |
0.0 a -116.2 b |
||||||||||||||
QCISD(TQ)=FULL | 0.0 a -90.6 b |
0.0 a -93.8 b |
0.0 a -101.6 b |
0.0 a -91.8 b |
0.0 a -101.1 b |
0.0 a -106.1 b |
0.0 a -102.3 b |
|||||||||||||
Coupled Cluster | CCD | 0.0 a -55.3 b |
0.0 a -58.6 b |
0.0 a -57.1 b |
0.0 a -57.8 b |
0.0 a -61.6 b |
0.0 a -61.6 b |
0.0 a -61.3 b |
0.0 a -63.4 b |
0.0 a -55.6 b |
0.0 a -60.0 b |
0.0 a -52.4 b |
0.0 a -59.2 b |
|||||||
CCSD | 0.0 a -77.1 b |
0.0 a -79.6 b |
0.0 a -77.6 b |
0.0 a -78.4 b |
0.0 a -82.0 b |
0.0 a -82.6 b |
0.0 a -82.7 b |
0.0 a -83.8 b |
0.0 a -76.1 b |
0.0 a -81.1 b |
0.0 a -84.2 b |
0.0 a -72.7 b |
0.0 a -80.6 b |
|||||||
CCSD=FULL | 0.0 a -77.8 b |
0.0 a -86.1 b |
0.0 a -85.5 b |
0.0 a -84.7 b |
0.0 a -76.6 b |
0.0 a -83.8 b |
0.0 a -87.5 b |
0.0 a -73.9 b |
0.0 a -84.1 b |
|||||||||||
CCSD(T) | 0.0 a -77.9 b |
0.0 a -81.3 b |
0.0 a -79.3 b |
0.0 a -79.9 b |
0.0 a -83.9 b |
0.0 a -85.3 b |
0.0 a -85.5 b |
0.0 a -85.9 b |
0.0 a -77.2 b |
0.0 a -84.5 b |
0.0 a -87.8 b |
0.0 a -74.7 b |
0.0 a -83.7 b |
0.0 a -88.4 b |
||||||
CCSD(T)=FULL | 0.0 a -79.3 b |
0.0 a -88.2 b |
0.0 a -86.5 b |
0.0 a -77.9 b |
0.0 a -87.2 b |
0.0 a -91.7 b |
0.0 a -73.8 b |
0.0 a -87.1 b |
0.0 a -90.6 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 | 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 -126.1 b |
0.0 a -69.1 b |
0.0 a -126.1 b |
0.0 a -76.0 b |
0.0 a -129.5 b |
0.0 a -129.5 b |
0.0 a -78.4 b |
||
ROHF | 0.0 a -51.9 b |
|||||||||
density functional | B1B95 | 0.0 a -80.9 b |
||||||||
B3LYP | 0.0 a -49.5 b |
0.0 a -81.3 b |
0.0 a -53.9 b |
0.0 a -70.9 b |
||||||
B3LYPultrafine | 0.0 a -70.9 b |
|||||||||
B3PW91 | 0.0 a -80.8 b |
|||||||||
mPW1PW91 | 0.0 a -81.2 b |
|||||||||
M06-2X | 0.0 a -89.0 b |
|||||||||
PBE1PBE | 0.0 a -81.5 b |
|||||||||
HSEh1PBE | 0.0 a -81.0 b |
|||||||||
TPSSh | 0.0 a -69.5 b |
|||||||||
wB97X-D | 0.0 a -81.9 b |
0.0 a -45.6 b |
0.0 a -79.1 b |
0.0 a -50.9 b |
0.0 a -97.2 b |
0.0 a -96.7 b |
0.0 a -75.0 b |
|||
Moller Plesset perturbation | MP2 | 0.0 a -64.2 b |
0.0 a -66.6 b |
0.0 a -83.6 b |
||||||
MP2=FULL | 0.0 a -85.2 b |
|||||||||
ROMP2 | 0.0 a -109.9 b |
|||||||||
MP3 | 0.0 a -57.7 b |
|||||||||
MP3=FULL | 0.0 a -59.4 b |
|||||||||
MP4=FULL | 0.0 a -69.7 b |
|||||||||
B2PLYP | 0.0 a -80.6 b |
|||||||||
B2PLYP=FULL | 0.0 a -81.1 b |
|||||||||
B2PLYP=FULLultrafine | 0.0 a -81.1 b |
|||||||||
Configuration interaction | CID | 0.0 a -63.6 b |
||||||||
CISD | 0.0 a -74.8 b |
|||||||||
Quadratic configuration interaction | QCISD | 0.0 a -88.1 b |
||||||||
QCISD(T) | 0.0 a -99.4 b |
|||||||||
QCISD(T)=FULL | 0.0 a -99.7 b |
|||||||||
QCISD(TQ) | 0.0 a -101.1 b |
|||||||||
QCISD(TQ)=FULL | 0.0 a -96.9 b |
|||||||||
Coupled Cluster | CCD | 0.0 a -61.2 b |
||||||||
CCSD | 0.0 a -82.7 b |
|||||||||
CCSD=FULL | 0.0 a -84.5 b |
|||||||||
CCSD(T) | 0.0 a -85.0 b |
|||||||||
CCSD(T)=FULL | 0.0 a -87.6 b |