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 | CH2CHOCHCH2 | 109933 | Vinyl ether | ||
b | C4H6O | 1191953 | Cyclobutanone | ||
c | C4H6O | 1191997 | Furan, 2,3-dihydro- | ||
d | C4H6O | 1708298 | Furan, 2,5-dihydro- | ||
e | CHOCHCHCH3 | 4170303 | 2-Butenal | ||
f | C4H6O | 15798648 | cis-2-butenal |
composite | G1 | NC NC |
---|---|---|
G2MP2 | NC NC |
|
G2 | 0.0 a -84.6 f |
|
G3 | 0.0 a -82.3 f |
|
G3B3 | 0.0 a -50.5 c |
|
CBS-Q | 0.0 a -85.2 f |
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -174.5 b -193.2 c -172.4 d -83.9 e -82.6 f |
0.0 a -55.0 b -53.1 c -42.5 d -66.7 e -67.4 f |
0.0 a -55.1 b -53.1 c -42.5 d -66.7 e -67.4 f |
0.0 a -62.9 b -48.7 c -46.0 d -97.6 e -93.4 f |
0.0 a -93.6 b -63.7 c -57.0 d -112.2 e -106.4 f |
0.0 a -90.5 b -61.2 c -54.8 d -110.0 e -104.3 f |
0.0 a -82.0 b -55.2 c -49.8 d -107.0 e -99.2 f |
0.0 a -87.0 b -57.4 c -51.5 d -110.8 e -104.6 f |
0.0 a -81.0 b -53.6 c -106.7 e -100.4 f |
0.0 a -85.4 b -57.8 c -51.5 d -106.4 e -99.1 f |
0.0 a -69.6 b -46.9 c -41.4 d -98.9 e -89.2 f |
0.0 a -50.9 c -44.6 d -103.4 e -95.6 f |
0.0 a -83.6 b -56.0 c -50.5 d -110.0 e -104.2 f |
0.0 a -68.7 b -47.4 c -41.8 d -98.8 e -90.1 f |
0.0 a -81.7 b -55.4 c -51.2 d -107.0 e -97.3 f |
0.0 a -67.9 b -47.2 c -41.8 d -98.3 e |
0.0 a -68.7 b -47.4 c -41.8 d -98.8 e -90.1 f |
0.0 a -49.6 c -44.2 d -100.8 e -90.9 f |
density functional | LSDA | NC NC NC NC NC |
0.0 a -95.9 b -86.7 c -58.1 d -66.5 e -66.7 f |
NC NC NC NC NC |
NC NC NC NC NC |
0.0 a -102.5 b -91.7 c -71.6 d -85.9 e -80.3 f |
0.0 a -100.3 b -89.6 c -69.3 d -83.9 e -78.4 f |
0.0 a -99.4 b -87.0 c -68.1 d -86.3 e -78.1 f |
0.0 a -101.4 b -86.3 c -65.6 d -88.1 e -82.2 f |
0.0 a -94.9 b -81.3 c -60.7 d -83.2 e -77.2 f |
0.0 a -95.5 b -88.3 c -68.5 d -78.0 e -72.1 f |
0.0 a -97.9 b -87.7 c -67.3 d -81.2 e -76.0 f |
0.0 a -86.7 b -79.6 c -61.0 d -78.5 e -70.3 f |
0.0 a -98.4 b -89.0 c -71.8 d -84.5 e -75.4 f |
NC NC NC NC NC |
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BLYP | 0.0 a -112.3 b -129.5 c -84.2 d -58.5 e -55.5 f |
0.0 a -61.9 b -44.8 c -20.4 d -72.5 e -72.2 f |
0.0 a -61.9 b -44.8 c -20.4 d -72.5 e -72.2 f |
0.0 a -57.5 b -37.7 c -22.2 d -96.3 e -91.2 f |
0.0 a -66.9 b -43.7 c -27.0 d -95.0 e -89.3 f |
0.0 a -64.6 b -41.3 c -24.6 d -92.7 e -87.0 f |
0.0 a -61.4 b -36.4 c -21.4 d -94.3 e -86.0 f |
0.0 a -63.6 b -36.3 c -19.2 d -95.2 e -89.3 f |
NC NC NC NC |
0.0 a -58.7 b -38.1 c -21.3 d -86.7 e -80.8 f |
0.0 a -60.1 b -37.6 c -20.7 d -88.4 e |
0.0 a -52.7 b -32.0 c -16.4 d |
0.0 a -61.5 b -38.5 c -92.0 e |
NC NC NC |
|||||
B1B95 | 0.0 a -145.8 b -155.1 c -65.7 e |
0.0 a -93.0 b -76.0 c -78.3 e |
0.0 a -93.0 b -76.0 c -78.3 e |
0.0 a -88.6 b -64.7 c -98.4 e |
0.0 a -100.9 b -81.7 c -98.9 e |
0.0 a -95.9 b -69.8 c -95.5 e |
0.0 a -92.9 b -66.3 c -51.8 d -96.0 e -88.1 f |
0.0 a -95.9 b -67.6 c -98.8 e |
0.0 a -89.6 b -62.8 c -93.9 e |
0.0 a -90.5 b -67.8 c -89.5 e |
0.0 a -92.3 b -67.2 c -93.5 e |
0.0 a -82.1 b -62.1 c -88.1 e |
0.0 a -94.1 b -69.8 c -95.2 e |
0.0 a -51.6 d -90.9 e |
0.0 a -82.1 b -62.1 c -88.1 e |
||||
B3LYP | 0.0 a -132.6 b -149.8 c -110.7 d -65.2 e -62.7 f |
0.0 a -69.3 b -54.9 c -33.7 d -72.4 e -72.4 f |
0.0 a -69.3 b -54.9 c -33.7 d -72.4 e -72.4 f |
0.0 a -67.7 b -48.7 c -36.1 d -97.1 e -92.2 f |
0.0 a -79.8 b -56.7 c -42.3 d -97.7 e -92.0 f |
0.0 a -77.0 b -54.0 c -39.7 d -95.2 e -89.5 f |
0.0 a -73.1 b -49.3 c -36.3 d -95.8 e -87.7 f |
0.0 a -75.1 b -49.3 c -34.9 d -97.7 e -91.8 f |
0.0 a -68.9 b -44.7 c -92.7 e -86.7 f |
0.0 a -70.4 b -50.4 c -35.9 d -89.3 e -83.1 f |
0.0 a -60.3 b -40.8 c -88.3 e |
0.0 a -65.9 b -42.5 c -28.8 d -93.3 e -85.4 f |
0.0 a -72.2 b -50.3 c -36.0 d -92.0 e -86.6 f |
0.0 a -59.3 b -40.5 c -27.3 d -87.8 e -79.7 f |
0.0 a -71.9 b -50.2 c -38.3 d -94.0 e -85.0 f |
0.0 a -41.1 c -28.7 d -88.2 e -79.0 f |
0.0 a -59.3 b -40.5 c -27.3 d -87.8 e -79.7 f |
||
B3LYPultrafine | 0.0 a -79.9 b -56.7 c -97.6 e |
0.0 a -59.4 b -87.7 e |
0.0 a -59.5 b -41.1 c -28.7 d -88.2 e -79.0 f |
||||||||||||||||
B3PW91 | 0.0 a -151.8 b -161.9 c -121.4 d -73.4 e -70.5 f |
0.0 a -91.5 b -71.8 c -48.8 d -77.9 e -77.3 f |
0.0 a -91.5 b -71.8 c -48.8 d -77.9 e -77.3 f |
0.0 a -88.7 b -64.5 c -50.4 d -101.4 e -96.4 f |
0.0 a -101.7 b -74.4 c -58.4 d -102.7 e -96.7 f |
0.0 a -97.3 b -70.3 c -54.3 d -98.8 e -92.7 f |
0.0 a -94.2 b -67.0 c -52.6 d -99.3 e -91.1 f |
0.0 a -98.0 b -69.0 c -53.6 d -103.5 e -97.3 f |
0.0 a -90.5 b -62.9 c -97.1 e -90.8 f |
0.0 a -91.2 b -67.4 c -51.7 d -93.1 e -86.6 f |
0.0 a -93.6 b -67.8 c -52.4 d -96.9 e -91.2 f |
0.0 a -81.2 b -59.6 c -45.4 d -91.4 e -83.2 f |
0.0 a -93.6 b -68.5 c -98.2 e |
0.0 a -81.2 b -59.6 c -45.4 d -91.4 e -83.2 f |
|||||
mPW1PW91 | 0.0 a -158.5 b -169.3 c -130.2 d -74.8 e -72.1 f |
0.0 a -90.2 b -72.3 c -54.6 d -72.4 e -77.0 f |
0.0 a -94.9 b -76.9 c -54.6 d -77.2 e -77.0 f |
0.0 a -92.9 b -69.4 c -55.9 d -101.4 e -96.6 f |
0.0 a -101.7 b -75.1 c -63.9 d -98.3 e -97.2 f |
0.0 a -99.0 b -72.7 c -61.6 d -96.1 e -94.9 f |
0.0 a -50.5 b -69.2 c -59.4 d -96.7 e -93.1 f |
0.0 a -98.0 b -69.8 c -59.2 d -99.3 e -97.8 f |
0.0 a -96.7 b -69.7 c -99.2 e -93.1 f |
0.0 a -96.2 b -72.9 c -57.6 d -93.8 e -87.4 f |
0.0 a -95.7 b -70.5 c -60.3 d -95.1 e -94.2 f |
0.0 a -85.9 b -64.9 c -51.0 d -91.9 e -83.7 f |
0.0 a -98.3 b -73.7 c -98.9 e |
0.0 a -85.9 b -64.9 c -51.0 d -91.9 e -83.7 f |
|||||
M06-2X | 0.0 a -69.3 b -68.2 c -49.0 d -60.1 e -62.2 f |
0.0 a -69.0 c -54.1 d -88.3 e -83.8 f |
|||||||||||||||||
PBEPBE | 0.0 a -137.8 b -149.3 c -100.8 d -66.3 e -62.8 f |
0.0 a -91.3 b -69.9 c -43.0 d -77.7 e -77.2 f |
0.0 a -91.2 b -69.9 c -43.0 d -77.7 e -77.2 f |
0.0 a -86.7 b -60.9 c -43.1 d -101.4 e -96.3 f |
0.0 a -97.4 b -69.8 c -51.1 d -101.0 e -95.0 f |
0.0 a -93.1 b -65.6 c -47.0 d -96.9 e -91.0 f |
0.0 a -91.0 b -62.0 c -44.9 d -98.5 e -90.1 f |
0.0 a -95.0 b -64.5 c -45.9 d -101.7 e -95.7 f |
0.0 a -87.3 b -58.0 c -95.1 e -89.0 f |
0.0 a -87.9 b -63.9 c -45.3 d -91.1 e -84.8 f |
0.0 a -89.4 b -62.9 c -44.4 d -93.8 e -88.3 f |
0.0 a -78.8 b -55.4 c -38.3 d -90.1 e -81.9 f |
0.0 a -90.4 b -63.9 c -96.5 e |
0.0 a -78.8 b -55.4 c -38.3 d -90.1 e -81.9 f |
|||||
PBEPBEultrafine | 0.0 a -69.9 c -100.9 e |
||||||||||||||||||
PBE1PBE | 0.0 a -82.2 c -66.3 d -103.1 e -97.3 f |
||||||||||||||||||
HSEh1PBE | 0.0 a -76.5 c -54.0 d -77.3 e -77.0 f |
0.0 a -79.4 c -63.7 d -103.2 e -97.2 f |
NC NC NC NC |
0.0 a -64.4 c -50.3 d -92.0 e -83.7 f |
|||||||||||||||
TPSSh | 0.0 a -91.4 b -69.5 c -53.1 d -96.8 e -91.1 f |
0.0 a -84.8 b -63.6 c -49.0 d -95.0 e -87.0 f |
0.0 a -82.7 b -64.8 c -48.8 d -89.5 e -83.3 f |
0.0 a -72.5 b -56.9 c -42.7 d -87.5 e -79.4 f |
|||||||||||||||
wB97X-D | 0.0 a -96.3 b -71.2 c -47.9 d -78.4 e -79.1 f |
0.0 a -106.5 b -75.5 c -59.0 d -102.1 e -97.4 f |
0.0 a -100.0 b -69.6 c -54.8 d -100.4 e -93.5 f |
0.0 a -96.1 b -64.9 c -49.2 d -98.4 e -93.4 f |
0.0 a -94.5 b -63.6 c -48.0 d -98.9 e -92.1 f |
0.0 a -100.0 b -69.6 c -54.8 d -100.4 e -93.5 f |
0.0 a -88.2 b -62.7 c -47.9 d -94.0 e -86.9 f |
0.0 a -88.8 b -63.4 c -49.1 d -94.7 e -86.5 f |
|||||||||||
B97D3 | 0.0 a -73.2 b -53.3 c -28.0 d -78.6 e -77.8 f |
0.0 a -54.4 c -37.1 d -102.4 e -96.4 f |
0.0 a -48.6 c -32.9 d -101.2 e -92.9 f |
0.0 a -72.8 b -45.1 c -28.0 d -98.6 e -92.3 f |
0.0 a -66.4 b -42.6 c -27.7 d -95.5 e -86.5 f |
0.0 a -69.9 b -42.7 c -26.4 d -99.0 e -91.1 f |
0.0 a -42.1 c -26.4 d -94.4 e -86.4 f |
0.0 a -65.2 b -42.9 c -28.1 d -95.3 e -86.3 f |
|||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a -162.4 b -147.8 c -116.5 d -110.2 e -108.2 f |
0.0 a -76.2 b -53.4 c -32.6 d -86.5 e -86.2 f |
0.0 a -76.2 b -53.4 c -32.6 d -86.5 e -86.2 f |
0.0 a -80.4 b -51.2 c -39.4 d -114.2 e -108.7 f |
0.0 a -104.7 b -76.0 c -60.7 d -111.5 e -105.9 f |
0.0 a -103.0 b -75.4 c -60.1 d -110.5 e -104.8 f |
0.0 a -70.2 c -55.8 d -99.4 f |
0.0 a -106.7 b -72.8 c -111.5 e -105.7 f |
0.0 a -103.5 b -72.0 c -109.5 e -103.1 f |
0.0 a -102.8 b -76.5 c -60.0 d -102.1 e -96.2 f |
0.0 a -89.4 b -66.7 c -104.1 e -96.4 f |
0.0 a -103.8 b -71.2 c -54.0 d -111.5 e -106.0 f |
0.0 a -88.6 b -69.1 c -53.6 d -98.5 e -90.3 f |
0.0 a -58.0 d -97.7 f |
0.0 a -88.1 b -55.6 d -98.1 e |
NC NC NC NC NC |
||
MP2=FULL | 0.0 a -116.8 d -108.3 f |
0.0 a -76.1 b -32.7 d -86.1 f |
0.0 a -76.1 b -32.7 d -86.1 f |
0.0 a -80.3 b -39.6 d -108.6 f |
0.0 a -104.9 b -76.4 c -60.9 d -111.1 e -105.6 f |
0.0 a -103.3 b -75.8 c -60.4 d -110.0 e -104.3 f |
0.0 a -94.2 b -70.5 c -56.2 d -107.1 e -98.9 f |
0.0 a -107.7 b -73.6 c -55.3 d -111.6 e -105.7 f |
0.0 a -104.6 b -73.0 c -109.6 e -103.2 f |
0.0 a -66.5 d -99.0 f |
0.0 a -103.7 b -54.2 d -105.9 f |
0.0 a -88.9 b -55.3 d -99.3 e -90.8 f |
NC NC |
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MP3 | 0.0 a -92.4 b -71.9 c -101.1 e |
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MP3=FULL | 0.0 a -93.5 b -73.3 c -61.9 d -101.7 e -95.9 f |
NC NC NC NC NC |
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B2PLYP | 0.0 a -64.5 c -49.7 d -104.5 e -99.0 f |
NC NC NC NC NC |
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Configuration interaction | CID | 0.0 a -41.8 d -71.9 f |
0.0 a -41.8 d -71.9 f |
0.0 a -46.9 d -94.3 f |
0.0 a -75.0 c -64.7 d -106.6 e -101.2 f |
0.0 a -59.6 d -100.7 f |
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CISD | 0.0 a -40.4 d -72.5 f |
0.0 a -40.4 d -72.5 f |
0.0 a -45.6 d -95.2 f |
0.0 a -74.4 c -63.6 d -106.7 e -101.4 f |
0.0 a -58.8 d -101.2 f |
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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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a -59.2 b -46.7 c -29.5 d -72.8 e -73.2 f |
0.0 a -29.5 d -73.2 f |
0.0 a -61.6 b -33.8 d -94.2 f |
0.0 a -92.7 b -54.1 d -99.1 f |
0.0 a -90.8 b -66.4 c -54.0 d -103.1 e -98.5 f |
0.0 a -51.2 d -100.6 e -93.7 f |
0.0 a -49.6 d -100.0 f |
0.0 a -103.7 e -98.4 f |
0.0 a -54.0 d -91.7 f |
0.0 a -92.8 b |
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QCISD(T) | 0.0 a -33.6 f |
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Coupled Cluster | CCD | 0.0 a -33.7 d -69.4 f |
0.0 a -33.7 d -69.4 f |
0.0 a -60.9 b -38.2 d -88.8 f |
0.0 a -93.2 b -58.7 d -101.9 e -96.3 f |
0.0 a -58.8 d -95.6 f |
0.0 a -55.0 d -90.7 f |
0.0 a -53.5 d -96.6 f |
0.0 a -94.9 f |
0.0 a -57.6 d -89.3 f |
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CCSD | 0.0 a -55.3 d |
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CCSD(T) | 0.0 a -97.3 f |
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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 | aug-cc-pVDZ | aug-cc-pVTZ | 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 | 0.0 a -90.4 b -70.5 c -70.3 d -110.5 e -104.2 f |
0.0 a -119.4 b -84.1 c -78.8 d -125.2 e -116.9 f |
0.0 a -75.5 b -62.1 c -62.3 d -101.2 e -95.8 f |
0.0 a -96.2 b -67.5 c -63.1 d -113.6 e -106.1 f |
0.0 a -69.1 b -55.8 c -55.3 d -96.7 e -91.0 f |
0.0 a -70.0 b -56.3 c -55.7 d -96.9 e -91.2 f |
0.0 a -68.5 b -46.7 c -41.3 d -98.9 e -89.6 f |
||
density functional | B1B95 | 0.0 a -115.7 b -88.3 c -74.1 d -105.2 e -98.1 f |
0.0 a -129.4 b -98.2 c -80.8 d -107.9 e -99.5 f |
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B3LYP | 0.0 a -91.4 b -68.1 c -57.1 d -103.7 e -96.4 f |
0.0 a -105.8 b -76.5 c -62.8 d -109.6 e -101.2 f |
0.0 a -73.7 b -57.9 c -48.7 d -95.6 e -89.7 f |
0.0 a -82.5 b -59.5 c -47.6 d -98.6 e -91.5 f |
0.0 a -73.5 b -55.1 c -43.0 d -91.3 e -84.9 f |
0.0 a -73.5 b -54.7 c -42.5 d -91.4 e -85.0 f |
0.0 a -60.7 b -41.1 c -28.3 d -88.8 e -80.2 f |
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PBEPBE | 0.0 a -79.9 b -55.8 c -39.2 d -91.2 e -82.4 f |
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Moller Plesset perturbation | MP2 | 0.0 a -99.4 b -66.9 c -57.2 d -121.5 e -113.7 f |
0.0 a -133.0 b -94.5 c -78.6 d -124.6 e -116.2 f |
0.0 a -80.5 b -57.4 c -49.1 d -111.9 e -105.3 f |
0.0 a -107.5 b -79.8 c -64.3 d -112.1 e -105.2 f |
0.0 a -75.4 b -51.6 c -40.5 d -106.0 e -99.3 f |
0.0 a -76.0 b -51.8 c -40.6 d -106.4 e -99.5 f |
0.0 a -89.5 b -70.0 c -54.8 d -98.7 e -89.8 f |
cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// MP2FC/6-31G* | NC NC NC |
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Coupled Cluster | CCSD(T)// HF/6-31G* | NC NC |
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CCSD(T)//B3LYP/6-31G(2df,p) | NC NC NC |
NC NC NC |
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CCSD// MP2FC/6-31G* | NC NC NC |
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CCSD(T)// MP2FC/6-31G* | NC NC NC |