Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | CH2CHNH2 | 593679 | aminoethene | ||
b | CH3CHNH | 20729413 | ethanimine | 0.0 | |
c | CH2NCH3 | 1761677 | N-methylmethanimine | 20.0 | |
d | C2H5N | 151564 | Aziridine | 102.0 |
semi-empirical | AM1 | -223.7 d |
---|---|---|
PM3 | -157.9 a 0.0 b -160.8 c -262.7 d |
|
MNDOd | 104.6 d |
|
composite | G1 | -179.2 a 0.0 b -162.1 c -102.6 d |
G2MP2 | -179.3 a 0.0 b -161.4 c -106.2 d |
|
G2 | -179.3 a 0.0 b -132.8 c -77.3 d |
|
G3 | -181.9 a 0.0 b -132.2 c -75.8 d |
|
G3B3 | -168.6 a 0.0 b -119.5 c -64.3 d |
|
G3MP2 | -179.2 a 0.0 b -157.1 c -100.0 d |
|
G4 | -166.1 a 0.0 b -118.8 c -64.5 d |
|
CBS-Q | -180.5 a 0.0 b -325.2 c -276.5 d |
|
molecular mechanics | MM3 | -0.0 d |
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -169.0 a 0.0 b -199.2 c -173.4 d |
-202.6 a 0.0 b -166.7 c -74.2 d |
-202.6 a 0.0 b -166.7 c -74.2 d |
-207.5 a 0.0 b -158.4 c -72.4 d |
-164.9 a 0.0 b -165.2 c -100.8 d |
-171.0 a 0.0 b -158.2 c -99.9 d |
-177.7 a 0.0 b -156.8 c -97.2 d |
-170.6 a 0.0 b -164.7 c -98.2 d |
-175.3 a 0.0 b -157.4 c -97.0 d |
-169.9 a 0.0 b -158.3 c -99.7 d |
NC |
-177.8 a 0.0 b -156.5 c -94.1 d |
-171.8 a 0.0 b -157.7 c -95.8 d |
-176.5 a 0.0 b -156.4 c -96.3 d |
c d |
-174.0 a 0.0 b -153.1 c -94.5 d |
-177.5 a 0.0 b -155.4 c -95.7 d |
0.0 b 39.6 c |
NC |
-177.5 a 0.0 b -155.4 c -95.7 d |
density functional | LSDA | -162.6 a 0.0 b -176.4 c |
-189.3 a 0.0 b -150.6 c |
-189.3 a 0.0 b -150.6 c |
-194.6 a 0.0 b -147.4 c |
-164.0 a 0.0 b -151.4 c |
-169.4 a 0.0 b -144.8 c |
-176.5 a 0.0 b -141.9 c |
-172.1 a 0.0 b -148.1 c |
-177.9 a 0.0 b -141.3 c |
-172.8 a 0.0 b -144.8 c |
0.0 b |
-172.5 a 0.0 b -143.5 c |
-179.7 a 0.0 b -140.0 c |
-178.5 a 0.0 b -138.2 c |
0.0 b |
|||||
BLYP | -140.5 a 0.0 b -176.5 c -131.8 d |
-167.6 a 0.0 b -154.5 c -59.3 d |
-167.6 a 0.0 b -154.5 c -59.3 d |
-174.5 a 0.0 b -150.3 c -58.4 d |
-148.1 a 0.0 b -153.2 c -81.3 d |
-153.9 a 0.0 b -147.1 c -80.9 d |
-161.4 a 0.0 b -144.1 c -78.9 d |
-156.9 a 0.0 b -150.3 c -77.0 d |
-162.5 a 0.0 b -144.2 c -77.2 d |
-157.5 a 0.0 b -147.0 c -83.4 d |
0.0 b |
-158.0 a 0.0 b -145.4 c -78.3 d |
-164.9 a 0.0 b -143.1 c -78.6 d |
NC |
NC |
||||||
B1B95 | -152.1 a 0.0 b -181.4 c -158.3 d |
-185.2 a 0.0 b -160.9 c -87.0 d |
-185.2 a 0.0 b -160.9 c -87.0 d |
-191.7 a 0.0 b -157.2 c -90.3 d |
-158.7 a 0.0 b -159.4 c -113.6 d |
-188.0 a 0.0 b -176.1 c -139.7 d |
-171.0 a 0.0 b -151.0 c -115.0 d |
-165.2 a 0.0 b -158.3 c -114.4 d |
-170.7 a 0.0 b -151.4 c -113.9 d |
-166.9 a 0.0 b -152.1 c -118.7 d |
0.0 b |
-166.4 a 0.0 b -150.9 c -113.2 d |
-172.7 a 0.0 b -150.3 c -111.8 d |
-171.4 a 0.0 b -146.7 c -111.7 d |
-174.6 a 0.0 b -144.9 c |
NC |
|||||
B3LYP | -150.0 a 0.0 b -181.7 c -144.2 d |
-179.9 a 0.0 b -157.6 c -67.0 d |
-179.9 a 0.0 b -157.6 c -67.1 d |
-186.4 a 0.0 b -152.7 c -67.6 d |
-155.7 a 0.0 b -156.5 c -92.9 d |
-161.5 a 0.0 b -150.1 c -92.3 d |
-168.8 a 0.0 b -147.4 c -90.1 d |
-163.9 a 0.0 b -154.0 c -88.7 d |
-169.4 a 0.0 b -147.5 c -88.5 d |
-164.3 a 0.0 b -150.0 c -94.2 d |
NC |
-172.1 a 0.0 b -146.0 c -85.7 d |
-164.7 a 0.0 b -148.5 c -89.5 d |
-171.6 a 0.0 b -146.4 c -89.6 d |
0.0 b 36.6 c |
-170.8 a 0.0 b -143.4 c -91.3 d |
-173.2 a 0.0 b -145.0 c -89.7 d |
0.0 b 37.1 c |
NC |
||
B3LYPultrafine | -155.7 a 0.0 b -156.5 c -92.9 d |
0.0 b |
0.0 b 89.7 d |
0.0 b |
-173.1 a 0.0 b -145.0 c -89.7 d |
||||||||||||||||
B3PW91 | -150.9 a 0.0 b -180.0 c -153.0 d |
-184.0 a 0.0 b -153.8 c -78.1 d |
-184.0 a 0.0 b -153.8 c -78.1 d |
-190.3 a 0.0 b -150.0 c -79.7 d |
-158.7 a 0.0 b -154.2 c -107.2 d |
-164.7 a 0.0 b -147.6 c -106.5 d |
-171.0 a 0.0 b -145.5 c -104.9 d |
-165.6 a 0.0 b -152.1 c -103.5 d |
-171.2 a 0.0 b -145.3 c -103.1 d |
-166.7 a 0.0 b -147.4 c -108.5 d |
0.0 b |
-166.4 a 0.0 b -146.6 c -103.8 d |
-172.9 a 0.0 b -144.2 c -104.6 d |
NC |
NC |
||||||
mPW1PW91 | -152.8 a 0.0 b -181.3 c -157.4 d |
-186.4 a 0.0 b -154.6 c -78.3 d |
-186.4 a 0.0 b -154.6 c -81.5 d |
-192.6 a 0.0 b -150.5 c -83.1 d |
-160.2 a 0.0 b -154.9 c -108.1 d |
-166.2 a 0.0 b -148.2 c -107.4 d |
-172.8 a 0.0 b -146.2 c -105.7 d |
-166.8 a 0.0 b -153.1 c -104.4 d |
-172.3 a 0.0 b -146.1 c -106.9 d |
-167.9 a 0.0 b -148.0 c -112.3 d |
0.0 b |
-167.6 a 0.0 b -147.3 c -104.2 d |
-174.0 a 0.0 b -144.8 c -105.2 d |
0.0 b 71.4 d |
0.0 b |
NC |
|||||
M06-2X | 0.0 b |
0.0 b |
-186.5 a 0.0 b -158.2 c -84.4 d |
0.0 b |
-160.0 a 0.0 b -116.1 d |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||
PBEPBE | -143.8 a 0.0 b -174.8 c -145.5 d |
-172.5 a 0.0 b -150.5 c -74.4 d |
-172.4 a 0.0 b -150.5 c -74.3 d |
-179.5 a 0.0 b -146.8 c -74.2 d |
-152.0 a 0.0 b -150.4 c -101.1 d |
-157.9 a 0.0 b -143.9 c -100.5 d |
-164.9 a 0.0 b -141.4 c -98.7 d |
-159.5 a 0.0 b -148.0 c -97.4 d |
-165.2 a 0.0 b -141.5 c -97.1 d |
-160.7 a 0.0 b -143.7 c -103.5 d |
0.0 b |
-160.6 a 0.0 b -142.7 c -97.9 d |
-167.3 a 0.0 b -140.0 c -99.1 d |
0.0 b 73.0 d |
0.0 b 74.6 d |
NC |
|||||
PBEPBEultrafine | 0.0 b 74.8 d |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||||||||||||
PBE1PBE | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
-159.8 a 0.0 b -154.3 c -113.1 d |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||
HSEh1PBE | 0.0 b |
-185.9 a 0.0 b -81.0 d |
0.0 b |
0.0 b |
-159.6 a 0.0 b -111.4 d |
0.0 b |
a d |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
-174.0 a 0.0 b -108.6 d |
0.0 b |
0.0 b |
||||||
TPSSh | 0.0 b |
0.0 b |
0.0 b |
-153.2 a 0.0 b -159.6 c -110.3 d |
0.0 b |
-165.4 a 0.0 b -151.5 c -108.3 d |
0.0 b |
20.4 a 0.0 b 27.4 c 69.1 d |
0.0 b |
-166.6 a 0.0 b -150.0 c -107.6 d |
0.0 b |
0.0 b |
|||||||||
wB97X-D | -189.0 a 0.0 b -154.4 c -79.7 d |
-159.2 a 0.0 b -154.4 c -107.4 d |
-170.8 a 0.0 b -145.6 c -104.2 d |
-170.9 a 0.0 b -145.9 c -102.7 d |
-173.1 a 0.0 b -144.5 c -100.1 d |
-170.8 a 0.0 b -145.6 c -104.2 d |
-172.3 a 0.0 b -144.8 c -103.8 d |
-173.1 a 0.0 b -143.5 c -103.5 d |
|||||||||||||
B97D3 | -172.4 a 0.0 b -151.5 c -62.4 d |
-151.4 a 0.0 b -151.8 c -89.7 d |
-164.2 a 0.0 b -143.2 c -87.6 d |
-164.2 a 0.0 b -143.2 c -86.2 d |
-167.5 a 0.0 b -141.7 c -88.6 d |
-166.8 a 0.0 b -141.6 c -82.7 d |
-166.3 a 0.0 b -142.1 c -87.7 d |
-167.8 a 0.0 b -140.8 c -88.0 d |
|||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -127.3 a 0.0 b -185.2 c -116.3 d |
-167.6 a 0.0 b -157.7 c -56.9 d |
-167.6 a 0.0 b -157.7 c -56.9 d |
-172.0 a 0.0 b -149.4 c -55.6 d |
-153.5 a 0.0 b -155.7 c -102.9 d |
-159.0 a 0.0 b -152.1 c -104.2 d |
-166.9 a 0.0 b -150.3 c |
-160.3 a 0.0 b -154.6 c -102.6 d |
-162.9 a 0.0 b -147.2 c -101.5 d |
-163.2 a 0.0 b -149.0 c -108.9 d |
-166.8 a 0.0 b -148.5 c -97.3 d |
-158.6 a 0.0 b -147.9 c -98.0 d |
-169.0 a 0.0 b -145.7 c -105.3 d |
-164.9 a 0.0 b -142.5 c -98.1 d |
0.0 b -144.3 c |
NC |
||||
MP2=FULL | -127.3 a 0.0 b -185.1 c |
-167.9 a 0.0 b -157.7 c -57.0 d |
-167.9 a 0.0 b -157.7 c |
-172.2 a 0.0 b -149.5 c |
-154.0 a 0.0 b -156.0 c -103.3 d |
-159.7 a 0.0 b -152.5 c -104.9 d |
-167.6 a 0.0 b -150.8 c -102.9 d |
-161.0 a 0.0 b -154.6 c -103.5 d |
-163.7 a 0.0 b -147.3 c -102.6 d |
-163.1 a 0.0 b -149.0 c |
0.0 b |
-159.1 a 0.0 b -148.4 c -98.5 d |
-171.1 a 0.0 b -146.8 c |
-165.2 a 0.0 b -143.1 c |
0.0 b |
||||||
MP3 | -156.0 a 0.0 b -154.9 c -101.9 d |
0.0 b |
|||||||||||||||||||
MP3=FULL | -156.4 a 0.0 b -155.2 c -102.3 d |
-169.6 a 0.0 b -151.6 c -102.5 d |
|||||||||||||||||||
MP4 | -161.8 a 0.0 b -156.1 c |
-147.6 a 0.0 b -153.5 c -91.8 d |
-156.4 a 0.0 b -146.9 c |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||||
MP4=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||||||||||
B2PLYP | 29.9 a 0.0 b 89.5 d |
NC NC NC |
|||||||||||||||||||
Configuration interaction | CID | -176.3 a 0.0 b -160.1 c |
-176.3 a 0.0 b -160.1 c |
-182.2 a 0.0 b -152.4 c |
-158.5 a 0.0 b -158.5 c -105.2 d |
-164.9 a 0.0 b -157.8 c |
|||||||||||||||
CISD | -175.9 a 0.0 b -159.9 c -63.7 d |
-175.9 a 0.0 b -159.9 c |
-181.6 a 0.0 b -152.2 c |
-157.7 a 0.0 b -158.4 c -103.5 d |
NC |
-164.0 a 0.0 b -157.6 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -165.6 a 0.0 b -156.6 c -54.5 d |
-165.6 a 0.0 b -156.6 c |
-171.2 a 0.0 b -148.8 c |
-151.3 a 0.0 b -153.9 c -94.0 d |
-157.4 a 0.0 b -152.2 c -96.8 d |
-164.6 a 0.0 b -150.8 c -95.2 d |
-156.6 a 0.0 b -152.9 c -93.7 d |
0.0 b 87.5 d |
0.0 b |
0.0 b |
-155.5 a 0.0 b -148.6 c -90.2 d |
0.0 b |
0.0 b |
0.0 b |
||||||
QCISD(T) | 0.0 b 27.5 c 90.0 d |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||||||
Coupled Cluster | CCD | -166.4 a 0.0 b -157.2 c |
-166.4 a 0.0 b -157.2 c |
-172.6 a 0.0 b -149.7 c |
-152.9 a 0.0 b -154.7 c -98.5 d |
-159.0 a 0.0 b -153.2 c |
-166.0 a 0.0 b -151.6 c |
-158.7 a 0.0 b -153.7 c |
0.0 b |
0.0 b |
0.0 b |
-157.2 a 0.0 b -149.4 c -94.5 d |
0.0 b |
0.0 b |
0.0 b |
||||||
CCSD | 0.0 b 87.8 d |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||||||
CCSD=FULL | 0.0 b |
||||||||||||||||||||
CCSD(T) | 0.0 b -117.2 c -91.8 d |
NC |
0.0 b |
0.0 b 31.5 c |
0.0 b 34.8 c |
0.0 b 35.6 c |
0.0 b |
||||||||||||||
CCSD(T)=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 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 | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -200.3 a 0.0 b -163.8 c -82.4 d |
-157.1 a 0.0 b -167.8 c -104.9 d |
-203.5 a 0.0 b -159.2 c -80.8 d |
-165.2 a 0.0 b -163.3 c -97.6 d |
-210.5 a 0.0 b -158.8 c -77.5 d |
-210.5 a 0.0 b -158.6 c -77.8 d |
-177.4 a 0.0 b -155.7 c -95.6 d |
||
density functional | B1B95 | -63032.1 d |
-63164.4 d |
|||||||
B3LYP | -182.2 a 0.0 b -153.5 c -78.9 d |
-150.1 a 0.0 b -155.5 c -97.4 d |
-186.1 a 0.0 b -152.3 c -74.1 d |
-157.0 a 0.0 b -153.3 c -89.2 d |
-191.2 a 0.0 b -150.3 c -72.8 d |
-191.0 a 0.0 b -150.4 c -72.9 d |
-172.6 a 0.0 b -145.5 c -89.5 d |
|||
PBEPBE | -168.3 a 0.0 b -139.3 c -99.1 d |
|||||||||
Moller Plesset perturbation | MP2 | -166.5 a 0.0 b -150.4 c -68.7 d |
-144.9 a 0.0 b -154.8 c -107.7 d |
-170.2 a 0.0 b -149.6 c -66.2 d |
-154.5 a 0.0 b -153.5 c -101.9 d |
-176.0 a 0.0 b -147.2 c -60.3 d |
-175.5 a 0.0 b -147.1 c -60.4 d |
-170.2 a 0.0 b -145.2 c -105.9 d |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | NC |
NC |
NC |
NC |
NC |
NC |
MP2FC// B3LYP/6-31G* | NC |
NC |
d |
NC |
NC |
NC |
|
MP2FC// MP2FC/6-31G* | NC |
NC |
NC |
NC |
NC |
||
MP4// HF/6-31G* | NC |
NC |
NC |
NC |
|||
MP4// B3LYP/6-31G* | NC |
NC |
NC |
||||
MP4// MP2/6-31G* | NC |
NC |
NC |
||||
Coupled Cluster | CCSD// HF/6-31G* | NC |
NC |
NC |
NC |
NC |
|
CCSD(T)// HF/6-31G* | NC |
NC |
NC |
NC |
NC |
||
CCSD// B3LYP/6-31G* | NC |
NC |
NC |
||||
CCSD(T)// B3LYP/6-31G* | NC |
d |
NC |
||||
CCSD(T)//B3LYP/6-31G(2df,p) | NC |
NC |
|||||
CCSD// MP2FC/6-31G* | NC |
NC |
NC |
NC |
NC |
||
CCSD(T)// MP2FC/6-31G* | NC |
NC |
NC |
NC |
NC |