![]() |
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 | HNCCNH | 20815456 | Ethenediimine | ![]() |
|
b | H2CNCN | 43730263 | cyanamide, methylene | ![]() |
composite | G2 | 0.0 a -134.8 b |
---|---|---|
G3 | 0.0 a -134.3 b |
|
G3B3 | 0.0 a -135.4 b |
|
G4 | 0.0 a NC |
|
CBS-Q | 0.0 a -135.2 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-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -250.9 b |
0.0 a -165.3 b |
0.0 a -165.3 b |
0.0 a -169.8 b |
0.0 a -195.2 b |
0.0 a -182.9 b |
0.0 a -178.3 b |
0.0 a -192.8 b |
0.0 a -180.8 b |
0.0 a -179.7 b |
0.0 a -177.8 b |
0.0 a -180.8 b |
0.0 a -182.2 b |
0.0 a -178.7 b |
0.0 a -177.9 b |
0.0 a -174.9 b |
0.0 a -176.9 b |
0.0 a -177.2 b |
0.0 a -174.6 b |
0.0 a -176.9 b |
density functional | BLYP | 0.0 a -158.6 b |
0.0 a -119.7 b |
0.0 a -119.7 b |
0.0 a -119.0 b |
0.0 a -125.4 b |
0.0 a -115.0 b |
0.0 a -108.4 b |
0.0 a -121.3 b |
0.0 a -111.6 b |
0.0 a -111.6 b |
0.0 a -106.5 b |
0.0 a -109.2 b |
0.0 a -113.8 b |
0.0 a -108.9 b |
0.0 a -103.2 b |
0.0 a -105.7 b |
0.0 a -103.3 b |
0.0 a -105.7 b |
||
B1B95 | 0.0 a -181.3 b |
0.0 a -128.0 b |
0.0 a -128.0 b |
0.0 a -130.2 b |
0.0 a -139.9 b |
0.0 a -139.9 b |
0.0 a -123.6 b |
0.0 a -137.5 b |
0.0 a -126.3 b |
0.0 a -124.8 b |
0.0 a -122.3 b |
0.0 a -124.7 b |
0.0 a -128.1 b |
0.0 a -123.7 b |
0.0 a -119.5 b |
0.0 a -121.4 b |
0.0 a -121.5 b |
||||
B3LYP | 0.0 a -177.6 b |
0.0 a -127.6 b |
0.0 a -127.6 b |
0.0 a -129.3 b |
0.0 a -139.0 b |
0.0 a -128.1 b |
0.0 a -122.0 b |
0.0 a -135.1 b |
0.0 a -124.7 b |
0.0 a -123.9 b |
0.0 a -120.1 b |
0.0 a -122.7 b |
0.0 a -127.2 b |
0.0 a -122.0 b |
0.0 a -120.6 b |
0.0 a -117.2 b |
0.0 a -119.3 b |
0.0 a -119.6 b |
0.0 a -117.2 b |
0.0 a -119.3 b |
|
B3LYPultrafine | 0.0 a -127.6 b |
0.0 a -139.0 b |
0.0 a -128.1 b |
0.0 a -122.0 b |
0.0 a -135.1 b |
0.0 a -123.9 b |
0.0 a -120.1 b |
0.0 a -122.7 b |
0.0 a -127.2 b |
0.0 a -122.0 b |
0.0 a -117.2 b |
0.0 a -119.3 b |
0.0 a -117.2 b |
0.0 a -119.3 b |
|||||||
B3PW91 | 0.0 a -176.3 b |
0.0 a -123.1 b |
0.0 a -123.1 b |
0.0 a -126.1 b |
0.0 a -135.4 b |
0.0 a -124.0 b |
0.0 a -119.2 b |
0.0 a -132.5 b |
0.0 a -121.3 b |
0.0 a -120.6 b |
0.0 a -117.7 b |
0.0 a -119.6 b |
0.0 a -123.8 b |
0.0 a -118.7 b |
0.0 a -115.3 b |
0.0 a -116.5 b |
0.0 a -115.1 b |
0.0 a -116.5 b |
|||
mPW1PW91 | 0.0 a -180.7 b |
0.0 a -125.1 b |
0.0 a -125.1 b |
0.0 a -128.6 b |
0.0 a -138.8 b |
0.0 a -127.1 b |
0.0 a -122.4 b |
0.0 a -136.1 b |
0.0 a -124.6 b |
0.0 a -123.7 b |
0.0 a -120.9 b |
0.0 a -122.8 b |
0.0 a -127.1 b |
0.0 a -121.9 b |
0.0 a -118.6 b |
0.0 a -119.6 b |
0.0 a -118.4 b |
0.0 a -119.6 b |
|||
M06-2X | 0.0 a -202.0 b |
0.0 a -140.0 b |
0.0 a -140.0 b |
0.0 a -143.0 b |
0.0 a -154.5 b |
0.0 a -144.0 b |
0.0 a -139.0 b |
0.0 a -151.9 b |
0.0 a -141.2 b |
0.0 a -139.1 b |
0.0 a -137.3 b |
0.0 a -139.2 b |
0.0 a -142.7 b |
0.0 a -137.8 b |
0.0 a -134.3 b |
0.0 a -135.8 b |
0.0 a -134.0 b |
0.0 a -135.9 b |
|||
PBEPBE | 0.0 a -157.2 b |
0.0 a -114.8 b |
0.0 a -114.8 b |
0.0 a -115.3 b |
0.0 a -121.1 b |
0.0 a -110.0 b |
0.0 a -104.6 b |
0.0 a -117.9 b |
0.0 a -107.1 b |
0.0 a -107.2 b |
0.0 a -102.6 b |
0.0 a -105.1 b |
0.0 a -109.5 b |
0.0 a -104.3 b |
0.0 a -100.1 b |
0.0 a -101.4 b |
0.0 a -100.0 b |
0.0 a -101.4 b |
|||
PBEPBEultrafine | 0.0 a -114.8 b |
0.0 a -121.1 b |
0.0 a -110.0 b |
0.0 a -104.6 b |
0.0 a -117.9 b |
0.0 a -107.2 b |
0.0 a -102.6 b |
0.0 a -105.1 b |
0.0 a -109.5 b |
0.0 a -104.3 b |
0.0 a -100.1 b |
0.0 a -101.4 b |
0.0 a -100.0 b |
0.0 a -101.4 b |
|||||||
PBE1PBE | 0.0 a -180.6 b |
0.0 a -125.0 b |
0.0 a -125.0 b |
0.0 a -128.1 b |
0.0 a -138.1 b |
0.0 a -138.1 b |
0.0 a -121.6 b |
0.0 a -135.4 b |
0.0 a -123.8 b |
0.0 a -123.0 b |
0.0 a -119.9 b |
0.0 a -122.1 b |
0.0 a -126.2 b |
0.0 a -121.0 b |
0.0 a -117.6 b |
0.0 a -118.6 b |
0.0 a -117.4 b |
0.0 a -118.6 b |
|||
HSEh1PBE | 0.0 a -179.7 b |
0.0 a -124.1 b |
0.0 a -124.1 b |
0.0 a -127.5 b |
0.0 a -137.6 b |
0.0 a -126.0 b |
0.0 a -121.1 b |
0.0 a -134.7 b |
0.0 a -123.2 b |
0.0 a -122.4 b |
0.0 a -119.3 b |
0.0 a -121.5 b |
0.0 a -125.7 b |
0.0 a -120.5 b |
0.0 a -117.0 b |
0.0 a -118.1 b |
0.0 a -116.9 b |
0.0 a -118.1 b |
|||
TPSSh | 0.0 a -177.8 b |
0.0 a -128.4 b |
0.0 a -128.4 b |
0.0 a -129.7 b |
0.0 a -139.5 b |
0.0 a -128.8 b |
0.0 a -124.1 b |
0.0 a -136.8 b |
0.0 a -126.7 b |
0.0 a -126.5 b |
0.0 a -123.3 b |
0.0 a -124.2 b |
0.0 a -129.3 b |
0.0 a -124.0 b |
0.0 a -123.1 b |
0.0 a -120.9 b |
0.0 a -121.8 b |
0.0 a -122.1 b |
0.0 a -120.7 b |
0.0 a -121.7 b |
|
wB97X-D | 0.0 a -193.5 b |
0.0 a -133.1 b |
0.0 a -133.1 b |
0.0 a -137.8 b |
0.0 a -147.8 b |
0.0 a -136.5 b |
0.0 a -131.7 b |
0.0 a -145.3 b |
0.0 a -134.1 b |
0.0 a -132.8 b |
0.0 a -130.8 b |
0.0 a -132.7 b |
0.0 a -136.3 b |
0.0 a -132.1 b |
0.0 a -130.8 b |
0.0 a -128.2 b |
0.0 a -130.0 b |
0.0 a -128.0 b |
0.0 a -130.0 b |
||
B97D3 | 0.0 a -161.0 b |
0.0 a -119.3 b |
0.0 a -119.3 b |
0.0 a -119.1 b |
0.0 a -126.3 b |
0.0 a -115.4 b |
0.0 a -110.2 b |
0.0 a -123.3 b |
0.0 a -113.0 b |
0.0 a -112.7 b |
0.0 a -109.1 b |
0.0 a -110.9 b |
0.0 a -115.2 b |
0.0 a -110.4 b |
0.0 a -109.1 b |
0.0 a -106.3 b |
0.0 a -107.8 b |
0.0 a -106.2 b |
0.0 a -107.8 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-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a -284.7 b |
0.0 a -185.0 b |
0.0 a -185.0 b |
0.0 a -177.3 b |
0.0 a -177.5 b |
0.0 a -167.9 b |
0.0 a -159.8 b |
0.0 a -174.2 b |
0.0 a -160.5 b |
0.0 a -159.0 b |
0.0 a -152.9 b |
0.0 a -160.1 b |
0.0 a -165.4 b |
0.0 a -154.2 b |
0.0 a -151.3 b |
0.0 a -152.6 b |
0.0 a -150.7 b |
0.0 a -150.1 b |
0.0 a -152.5 b |
0.0 a -150.5 b |
MP2=FULL | 0.0 a -284.5 b |
0.0 a -185.0 b |
0.0 a -185.0 b |
0.0 a -177.3 b |
0.0 a -177.9 b |
0.0 a -168.2 b |
0.0 a -160.3 b |
0.0 a -173.7 b |
0.0 a -160.0 b |
0.0 a -156.5 b |
0.0 a -151.9 b |
0.0 a -160.2 b |
0.0 a -165.3 b |
0.0 a -152.9 b |
0.0 a -150.2 b |
0.0 a -152.7 b |
0.0 a -151.5 b |
0.0 a -148.9 b |
0.0 a -152.8 b |
0.0 a -150.0 b |
|
MP3 | 0.0 a -161.8 b |
0.0 a -146.4 b |
0.0 a -142.6 b |
0.0 a -148.7 b |
0.0 a -151.5 b |
0.0 a -142.2 b |
0.0 a -139.8 b |
||||||||||||||
MP3=FULL | 0.0 a -157.2 b |
0.0 a -157.2 b |
0.0 a -149.1 b |
0.0 a -162.2 b |
0.0 a -153.8 b |
0.0 a -147.0 b |
0.0 a -159.6 b |
0.0 a -147.6 b |
0.0 a -143.7 b |
0.0 a -141.6 b |
0.0 a -148.9 b |
0.0 a -151.5 b |
0.0 a -140.8 b |
0.0 a -140.1 b |
0.0 a -140.5 b |
0.0 a -140.0 b |
|||||
MP4 | 0.0 a -160.7 b |
0.0 a -161.8 b |
0.0 a -148.7 b |
0.0 a -142.8 b |
0.0 a -148.2 b |
0.0 a -152.0 b |
0.0 a -143.5 b |
0.0 a -140.2 b |
0.0 a -140.1 b |
0.0 a -140.0 b |
0.0 a -139.7 b |
||||||||||
MP4=FULL | 0.0 a -160.8 b |
0.0 a -162.5 b |
0.0 a -148.7 b |
0.0 a -142.4 b |
0.0 a -152.2 b |
0.0 a -143.0 b |
0.0 a -140.6 b |
0.0 a -141.9 b |
0.0 a -140.5 b |
||||||||||||
B2PLYP | 0.0 a -213.8 b |
0.0 a -148.3 b |
0.0 a -148.3 b |
0.0 a -146.2 b |
0.0 a -154.6 b |
0.0 a -144.0 b |
0.0 a -137.0 b |
0.0 a -151.0 b |
0.0 a -138.5 b |
0.0 a -133.7 b |
0.0 a -137.8 b |
0.0 a -142.5 b |
0.0 a -135.5 b |
0.0 a -131.4 b |
0.0 a -131.4 b |
0.0 a -132.3 b |
|||||
B2PLYP=FULL | 0.0 a -213.8 b |
0.0 a -148.3 b |
0.0 a -148.3 b |
0.0 a -146.2 b |
0.0 a -154.6 b |
0.0 a -144.1 b |
0.0 a -137.2 b |
0.0 a -150.9 b |
0.0 a -139.3 b |
0.0 a -138.0 b |
0.0 a -133.4 b |
0.0 a -137.8 b |
0.0 a -142.5 b |
0.0 a -135.1 b |
0.0 a -131.4 b |
0.0 a -132.6 b |
0.0 a -131.4 b |
||||
B2PLYP=FULLultrafine | 0.0 a -213.8 b |
0.0 a -148.3 b |
0.0 a -148.3 b |
0.0 a -146.2 b |
0.0 a -154.6 b |
0.0 a -144.1 b |
0.0 a -137.2 b |
0.0 a -150.9 b |
0.0 a -139.3 b |
0.0 a -138.0 b |
0.0 a -133.4 b |
0.0 a -137.8 b |
0.0 a -142.5 b |
0.0 a -135.1 b |
0.0 a -131.4 b |
0.0 a -132.6 b |
0.0 a -131.4 b |
||||
Configuration interaction | CID | 0.0 a -165.3 b |
0.0 a -165.3 b |
0.0 a -163.7 b |
0.0 a -178.9 b |
0.0 a -176.5 b |
0.0 a -160.7 b |
0.0 a -168.0 b |
0.0 a -160.4 b |
0.0 a -158.7 b |
|||||||||||
CISD | 0.0 a -164.6 b |
0.0 a -164.6 b |
0.0 a -163.0 b |
0.0 a -178.7 b |
0.0 a -176.4 b |
0.0 a -160.6 b |
0.0 a -168.0 b |
0.0 a -160.4 b |
0.0 a -158.6 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-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a -161.1 b |
0.0 a -161.1 b |
0.0 a -155.4 b |
0.0 a -166.9 b |
0.0 a -159.3 b |
0.0 a -152.8 b |
0.0 a -165.6 b |
0.0 a -155.0 b |
0.0 a -152.5 b |
0.0 a -149.7 b |
0.0 a -155.3 b |
0.0 a -158.2 b |
0.0 a -149.8 b |
0.0 a -147.7 b |
0.0 a -147.2 b |
0.0 a -147.6 b |
||||
QCISD(T) | 0.0 a -159.4 b |
0.0 a -158.3 b |
0.0 a -141.1 b |
0.0 a -146.4 b |
0.0 a -149.9 b |
0.0 a -141.6 b |
0.0 a -138.4 b |
0.0 a -138.4 b |
0.0 a -138.2 b |
0.0 a -138.1 b |
|||||||||||
QCISD(T)=FULL | 0.0 a -160.2 b |
0.0 a -144.9 b |
0.0 a -140.7 b |
0.0 a -150.1 b |
0.0 a -140.8 b |
0.0 a -138.7 b |
0.0 a -140.0 b |
0.0 a -138.7 b |
0.0 a -138.5 b |
||||||||||||
Coupled Cluster | CCD | 0.0 a -163.1 b |
0.0 a -163.1 b |
0.0 a -157.7 b |
0.0 a -168.4 b |
0.0 a -160.8 b |
0.0 a -154.1 b |
0.0 a -166.9 b |
0.0 a -155.9 b |
0.0 a -153.4 b |
0.0 a -150.8 b |
0.0 a -156.4 b |
0.0 a -159.4 b |
0.0 a -150.5 b |
0.0 a -148.7 b |
0.0 a -148.0 b |
0.0 a -148.5 b |
||||
CCSD | 0.0 a -167.6 b |
0.0 a -160.0 b |
0.0 a -153.4 b |
0.0 a -166.4 b |
0.0 a -155.6 b |
0.0 a -152.9 b |
0.0 a -150.2 b |
0.0 a -156.0 b |
0.0 a -158.8 b |
0.0 a -150.2 b |
0.0 a -148.1 b |
0.0 a -147.6 b |
0.0 a -148.0 b |
||||||||
CCSD=FULL | 0.0 a -168.0 b |
0.0 a -150.8 b |
0.0 a -149.1 b |
0.0 a -156.2 b |
0.0 a -158.8 b |
0.0 a -148.5 b |
0.0 a -148.2 b |
0.0 a -148.3 b |
0.0 a -148.2 b |
||||||||||||
CCSD(T) | 0.0 a -160.0 b |
0.0 a -151.6 b |
0.0 a -144.7 b |
0.0 a -158.8 b |
0.0 a -147.3 b |
0.0 a -146.1 b |
0.0 a -141.7 b |
0.0 a -146.9 b |
0.0 a -150.5 b |
0.0 a -142.0 b |
0.0 a -139.6 b |
0.0 a -138.9 b |
0.0 a -138.9 b |
0.0 a -138.7 b |
|||||||
CCSD(T)=FULL | 0.0 a -160.7 b |
0.0 a -141.1 b |
0.0 a -150.7 b |
0.0 a -141.2 b |
0.0 a -139.3 b |
0.0 a -140.4 b |
0.0 a -139.2 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-pVDZ | 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 -191.9 b |
0.0 a -206.7 b |
0.0 a -179.3 b |
0.0 a -198.4 b |
0.0 a -172.5 b |
0.0 a -172.1 b |
0.0 a -177.7 b |
||
density functional | BLYP | 0.0 a -107.3 b |
||||||||
B1B95 | 0.0 a -122.4 b |
|||||||||
B3LYP | 0.0 a -137.2 b |
0.0 a -142.5 b |
0.0 a -132.8 b |
0.0 a -138.1 b |
0.0 a -128.9 b |
0.0 a -129.2 b |
0.0 a -120.6 b |
|||
B3LYPultrafine | 0.0 a -120.6 b |
|||||||||
B3PW91 | 0.0 a -117.7 b |
|||||||||
mPW1PW91 | 0.0 a -120.8 b |
|||||||||
M06-2X | 0.0 a -137.0 b |
|||||||||
PBEPBE | 0.0 a -103.1 b |
|||||||||
PBEPBEultrafine | 0.0 a -103.1 b |
|||||||||
PBE1PBE | 0.0 a -119.9 b |
|||||||||
HSEh1PBE | 0.0 a -119.3 b |
|||||||||
TPSSh | 0.0 a -123.0 b |
|||||||||
wB97X-D | 0.0 a -150.5 b |
0.0 a -154.8 b |
0.0 a -143.1 b |
0.0 a -148.3 b |
0.0 a -140.0 b |
0.0 a -140.2 b |
0.0 a -130.5 b |
|||
B97D3 | 0.0 a -109.1 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a -182.5 b |
0.0 a -180.6 b |
0.0 a -180.9 b |
0.0 a -174.2 b |
0.0 a -179.9 b |
0.0 a -179.9 b |
0.0 a -152.9 b |
||
MP2=FULL | 0.0 a -153.6 b |
|||||||||
MP3 | 0.0 a -141.4 b |
|||||||||
MP3=FULL | 0.0 a -142.4 b |
|||||||||
MP4 | 0.0 a -142.3 b |
|||||||||
MP4=FULL | 0.0 a -143.4 b |
|||||||||
B2PLYP | 0.0 a -134.0 b |
|||||||||
B2PLYP=FULL | 0.0 a -134.2 b |
|||||||||
B2PLYP=FULLultrafine | 0.0 a -134.2 b |
|||||||||
Configuration interaction | CID | 0.0 a -159.6 b |
||||||||
CISD | 0.0 a -159.6 b |
|||||||||
Quadratic configuration interaction | QCISD | 0.0 a -148.9 b |
||||||||
QCISD(T) | 0.0 a -140.5 b |
|||||||||
Coupled Cluster | CCD | 0.0 a -149.7 b |
||||||||
CCSD | 0.0 a -149.3 b |
|||||||||
CCSD=FULL | 0.0 a -150.2 b |
|||||||||
CCSD(T) | 0.0 a -141.0 b |
|||||||||
CCSD(T)=FULL | 0.0 a -142.2 b |