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 | C2H5N | 151564 | Aziridine | 0.0 | |
b | CH2CHNH2 | 593679 | aminoethene | ||
c | CH2NCH3 | 1761677 | N-methylmethanimine | ||
d | CH3CHNH | 20729413 | ethanimine |
composite | G1 | 0.0 a -61.4 c |
---|---|---|
G2MP2 | 0.0 a -57.0 c |
|
G3B3 | NC NC |
|
CBS-Q | 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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 2.4 b -28.0 c -40.7 d |
0.0 a -130.9 b -94.1 c -121.6 d |
0.0 a -130.9 b -94.1 c -121.6 d |
0.0 a -137.3 b -87.7 c -127.5 d |
0.0 a -65.9 b -66.2 c -98.0 d |
0.0 a -73.0 b -60.1 c -97.9 d |
0.0 a -82.4 b -61.3 c -101.4 d |
0.0 a -74.3 b -68.3 c -101.1 d |
0.0 a -80.1 b -62.2 c -100.4 d |
0.0 a -72.0 b -60.3 c -96.7 d |
0.0 a -85.6 b -64.2 c -103.4 d |
0.0 a -77.7 b -63.6 c -100.5 d |
0.0 a -82.1 b -61.8 c -100.6 d |
0.0 a -61.8 c |
0.0 a -81.4 b -60.4 c -102.0 d |
0.0 a -83.6 b -61.4 c -101.2 d |
NC NC |
0.0 a -83.6 b -61.5 c -101.2 d |
|
density functional | LSDA | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
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BLYP | 0.0 a -10.7 b -46.7 c -56.3 d |
0.0 a -111.0 b -96.5 c -117.0 d |
0.0 a -111.0 b -96.5 c -117.0 d |
0.0 a -118.7 b -93.4 c -120.5 d |
0.0 a -68.7 b -73.5 c -96.6 d |
0.0 a -74.8 b -67.7 c -96.6 d |
0.0 a -84.6 b -66.9 c -100.1 d |
0.0 a -81.8 b -74.8 c -102.4 d |
0.0 a -87.2 b -68.7 c -101.3 d |
0.0 a -76.0 b -65.2 c -93.4 d |
0.0 a -81.5 b -68.6 c -97.6 d |
0.0 a -88.2 b -66.1 c -99.9 d |
||||||||
B1B95 | 0.0 a 4.2 b -25.1 c -38.1 d |
0.0 a -100.5 b -75.4 c -100.5 d |
0.0 a -100.5 b -75.4 c -100.5 d |
0.0 a -103.6 b -68.6 c -102.0 d |
0.0 a -47.0 b -47.5 c -75.7 d |
0.0 a -50.3 b -38.1 c -72.2 d |
0.0 a -58.1 b -37.7 c -75.2 d |
0.0 a -52.8 b -45.6 c -76.6 d |
0.0 a -58.8 b -39.2 c -75.8 d |
0.0 a -50.1 b -35.1 c -68.4 d |
0.0 a -55.1 b -39.4 c -73.5 d |
0.0 a -62.9 b -40.2 c -77.3 d |
0.0 a -61.7 b -36.7 c -76.6 d |
NC NC NC |
||||||
B3LYP | 0.0 a -7.7 b -39.5 c -50.8 d |
0.0 a -115.5 b -92.0 c -115.0 d |
0.0 a -115.4 b -92.0 c -115.0 d |
0.0 a -121.1 b -86.6 c -117.5 d |
0.0 a -64.6 b -65.3 c -91.1 d |
0.0 a -71.1 b -59.4 c -91.2 d |
0.0 a -80.7 b -59.0 c -94.7 d |
0.0 a -77.1 b -66.9 c -96.6 d |
0.0 a -82.8 b -60.7 c -95.6 d |
0.0 a -72.0 b -57.5 c -88.5 d |
0.0 a -88.4 b -61.9 c -98.9 d |
0.0 a -77.1 b -60.8 c -92.5 d |
0.0 a -83.9 b -58.5 c -94.4 d |
NC NC |
0.0 a -81.5 b -53.7 c -92.1 d |
0.0 a -85.5 b -57.0 c -94.4 d |
NC NC |
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B3LYPultrafine | 0.0 a -64.6 b -65.3 c -91.1 d |
0.0 a -91.6 d |
0.0 a -85.4 b -57.0 c -94.3 d |
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B3PW91 | 0.0 a 0.1 b -29.2 c -43.4 d |
0.0 a -108.4 b -77.3 c -104.4 d |
0.0 a -108.4 b -77.3 c -104.4 d |
0.0 a -112.9 b -71.9 c -106.2 d |
0.0 a -53.5 b -48.7 c -77.5 d |
0.0 a -60.1 b -42.8 c -77.6 d |
0.0 a -68.2 b -42.3 c -80.4 d |
0.0 a -64.1 b -50.3 c -82.2 d |
0.0 a -70.1 b -44.0 c -81.4 d |
0.0 a -60.1 b -40.7 c -74.7 d |
0.0 a -64.5 b -44.5 c -79.0 d |
0.0 a -70.3 b -41.3 c -79.5 d |
||||||||
mPW1PW91 | 0.0 a 2.6 b -26.0 c -40.6 d |
0.0 a -110.5 b -77.8 c -105.4 d |
0.0 a -107.3 b -74.6 c -102.2 d |
0.0 a -111.7 b -69.0 c -104.2 d |
0.0 a -54.0 b -48.6 c -78.0 d |
0.0 a -60.8 b -42.6 c -78.1 d |
0.0 a -69.2 b -42.2 c -80.9 d |
0.0 a -64.4 b -50.4 c -82.6 d |
0.0 a -67.4 b -41.0 c -78.9 d |
0.0 a -57.5 b -37.4 c -72.1 d |
0.0 a -65.3 b -44.8 c -79.8 d |
0.0 a -70.8 b -41.4 c -80.0 d |
0.0 a -73.3 d |
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M06-2X | 0.0 a -104.6 b -75.5 c -99.4 d |
0.0 a -45.8 b -70.2 d |
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PBEPBE | 0.0 a -0.2 b -31.3 c -44.9 d |
0.0 a -100.9 b -77.6 c -102.5 d |
0.0 a -100.9 b -77.6 c -102.6 d |
0.0 a -107.7 b -74.2 c -105.5 d |
0.0 a -52.9 b -51.0 c -77.6 d |
0.0 a -59.3 b -45.0 c -77.7 d |
0.0 a -68.2 b -44.3 c -80.9 d |
0.0 a -64.1 b -52.3 c -82.6 d |
0.0 a -70.0 b -46.0 c -81.7 d |
0.0 a -59.1 b -41.8 c -73.8 d |
0.0 a -64.6 b -46.5 c -78.8 d |
0.0 a -70.2 b -42.6 c -79.3 d |
0.0 a -74.8 d |
0.0 a -76.4 d |
||||||
PBEPBEultrafine | 0.0 a -76.7 d |
|||||||||||||||||||
PBE1PBE | 0.0 a -48.6 b -42.8 c -72.5 d |
|||||||||||||||||||
HSEh1PBE | 0.0 a -107.4 b -102.5 d |
0.0 a -50.1 b -74.1 d |
0.0 a -65.6 b -77.3 d |
0.0 a -67.4 b -76.2 d |
||||||||||||||||
TPSSh | 0.0 a -44.8 b -51.0 c -73.6 d |
0.0 a -59.2 b -44.9 c -76.4 d |
0.0 a -50.6 b -43.4 c -71.0 d |
0.0 a -60.9 b -44.1 c -75.6 d |
||||||||||||||||
wB97X-D | 0.0 a -111.6 b -76.3 c -104.8 d |
0.0 a -53.7 b -48.9 c -78.4 d |
0.0 a -68.7 b -43.3 c -82.1 d |
0.0 a -70.2 b -45.1 c -82.8 d |
0.0 a -75.1 b -46.3 c -85.9 d |
0.0 a -68.7 b -43.3 c -82.1 d |
0.0 a -70.5 b -43.0 c -81.5 d |
0.0 a -71.7 b -42.0 c -81.7 d |
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B97D3 | 0.0 a -113.0 b -90.5 c -115.5 d |
0.0 a -63.6 b -63.8 c -89.7 d |
0.0 a -78.6 b -57.3 c -92.7 d |
0.0 a -79.9 b -58.7 c -93.4 d |
0.0 a -80.9 b -54.9 c -90.7 d |
0.0 a -86.1 b -60.6 c -97.2 d |
0.0 a -80.6 b -56.1 c -91.6 d |
0.0 a -81.8 b -54.6 c -91.5 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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a -13.1 b -71.0 c -83.0 d |
0.0 a -112.8 b -102.3 c -128.0 d |
0.0 a -112.8 b -102.3 c -128.0 d |
0.0 a -119.0 b -95.5 c -132.4 d |
0.0 a -52.5 b -54.6 c -86.0 d |
0.0 a -56.7 b -49.6 c -85.5 d |
NC NC NC |
0.0 a -59.6 b -53.7 c -87.1 d |
0.0 a -63.4 b -47.4 c -86.2 d |
0.0 a -56.1 b -41.9 c -77.7 d |
0.0 a -71.6 b -52.9 c -91.5 d |
0.0 a -62.4 b -51.6 c -87.5 d |
0.0 a -65.6 b -42.1 c -81.2 d |
0.0 a -68.8 b -46.1 c -87.2 d |
NC NC |
||||
MP2=FULL | NC NC NC |
0.0 a -112.9 b -102.2 c -127.9 d |
NC NC NC |
NC NC NC |
0.0 a -52.6 b -54.4 c -85.7 d |
0.0 a -56.8 b -49.4 c -85.1 d |
0.0 a -66.7 b -49.7 c -87.9 d |
0.0 a -59.4 b -52.8 c -86.4 d |
0.0 a -63.1 b -46.4 c -85.4 d |
NC NC NC |
0.0 a -62.4 b -51.5 c -87.3 d |
NC NC NC |
NC NC NC |
|||||||
MP3 | 0.0 a -56.0 b -54.8 c -87.5 d |
|||||||||||||||||||
MP3=FULL | 0.0 a -56.0 b -54.6 c -87.1 d |
0.0 a -69.2 b -50.9 c -89.3 d |
||||||||||||||||||
MP4 | NC NC NC |
0.0 a -57.7 b -63.4 c -93.7 d |
NC NC NC |
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B2PLYP | 0.0 a -61.6 b -91.4 d |
0.0 a -78.7 b -55.0 c |
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Configuration interaction | CID | NC NC NC |
NC NC NC |
NC NC NC |
0.0 a -55.2 b -55.1 c -87.2 d |
NC NC NC |
||||||||||||||
CISD | 0.0 a -114.3 b -97.8 c -123.3 d |
NC NC NC |
NC NC NC |
0.0 a -56.2 b -56.6 c -88.6 d |
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 -113.1 b -103.6 c -127.8 d |
NC NC NC |
NC NC NC |
0.0 a -59.2 b -61.6 c -93.1 d |
0.0 a -62.6 b -57.2 c -92.2 d |
0.0 a -71.4 b -57.4 c -94.6 d |
0.0 a -64.8 b -60.9 c -94.2 d |
0.0 a -89.5 d |
0.0 a -67.2 b -60.1 c -94.6 d |
||||||||||
QCISD(T) | 0.0 a -64.3 c -92.0 d |
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Coupled Cluster | CCD | NC NC NC |
NC NC NC |
NC NC NC |
0.0 a -56.3 b -57.9 c -89.6 d |
NC NC NC |
NC NC NC |
NC NC NC |
0.0 a -64.6 b -56.7 c -91.2 d |
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CCSD | 0.0 a -89.8 d |
|||||||||||||||||||
CCSD(T) | 0.0 a -27.2 c -93.9 d |
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 -120.4 b -83.2 c -117.9 d |
0.0 a -54.2 b -64.7 c -94.3 d |
0.0 a -125.6 b -80.2 c -118.1 d |
0.0 a -69.5 b -67.4 c -100.9 d |
0.0 a -135.5 b -83.0 c -120.5 d |
0.0 a -135.1 b -82.6 c -120.2 d |
0.0 a -83.7 b -61.8 c -101.4 d |
||
density functional | B3LYP | 0.0 a -105.8 b -76.2 c -104.4 d |
0.0 a -54.7 b -59.7 c -85.3 d |
0.0 a -114.6 b -79.8 c -110.0 d |
0.0 a -69.7 b -65.7 c -94.4 d |
0.0 a -120.8 b -79.1 c -109.3 d |
0.0 a -120.5 b -79.1 c -109.2 d |
0.0 a -85.1 b -57.7 c -94.7 d |
||
PBEPBE | 0.0 a -71.2 b -41.8 c -79.5 d |
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Moller Plesset perturbation | MP2 | 0.0 a -100.7 b -83.3 c -116.8 d |
0.0 a -39.3 b -48.8 c -79.7 d |
0.0 a -106.5 b -85.1 c -119.8 d |
0.0 a -54.6 b -53.3 c -86.7 d |
0.0 a -118.5 b -88.6 c -122.4 d |
0.0 a -117.9 b -88.4 c -122.3 d |
0.0 a -66.3 b -41.0 c -80.7 d |
cc-pVTZ | aug-cc-pVTZ | ||
---|---|---|---|
Moller Plesset perturbation | MP2FC// B3LYP/6-31G* | 0.0 a -41.3 c |
|
MP2FC// MP2FC/6-31G* | 0.0 a -40.6 c |
||
Coupled Cluster | CCSD(T)// B3LYP/6-31G* | 0.0 a -51.0 c |
|
CCSD// MP2FC/6-31G* | 0.0 a -48.5 c |
||
CCSD(T)// MP2FC/6-31G* | 0.0 a -50.1 c |