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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 | C5H6O | 289667 | 2H-Pyran | ![]() |
|
b | C5H6O | 534225 | 2-methylfuran | ![]() |
|
c | C5H6O | 764409 | Pentadienal | ![]() |
|
d | C5H6O | 930278 | 3-Methylfuran | ![]() |
composite | G1 | NC NC |
---|---|---|
G2MP2 | NC NC |
|
G2 | NC NC |
|
G3 | 0.0 a -80.9 b -25.0 c -69.2 d |
|
G3B3 | NC NC |
|
CBS-Q | 0.0 a -85.9 b -31.4 c -75.2 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -99.7 b 124.0 c -90.7 d |
0.0 a -59.4 b 5.8 c -46.5 d |
0.0 a -59.4 b 5.8 c -46.5 d |
0.0 a -60.4 b -29.4 c -46.2 d |
0.0 a -33.8 c -59.3 d |
0.0 a -72.1 b -34.3 c -60.0 d |
0.0 a -68.1 b -37.2 c -55.6 d |
0.0 a -69.3 b -39.2 c -57.1 d |
0.0 a -70.1 b -39.5 c -57.7 d |
0.0 a -35.3 c -60.8 d |
0.0 a -38.6 c |
0.0 a -67.3 b -38.4 c -55.1 d |
0.0 a -39.7 c -59.2 d |
0.0 a -69.3 b -38.4 c -56.8 d |
0.0 a -66.6 b -39.0 c -54.3 d |
0.0 a -38.1 c |
0.0 a -68.2 b -38.1 c -55.9 d |
density functional | LSDA | 0.0 a -115.1 b 144.7 c -106.7 d |
0.0 a -78.7 b 50.6 c -65.8 d |
0.0 a -78.7 b 50.6 c -65.8 d |
0.0 a -82.0 b 19.2 c -68.5 d |
0.0 a -91.5 b 32.6 c -80.1 d |
0.0 a -92.2 b 32.0 c -80.7 d |
0.0 a -88.1 b 26.5 c -75.9 d |
0.0 a -87.4 b 25.4 c -75.7 d |
0.0 a -88.6 b 24.5 c -76.7 d |
0.0 a -92.4 b 36.5 c -81.0 d |
0.0 a 26.4 c |
0.0 a -85.4 b 21.9 c -73.4 d |
0.0 a -90.5 b 32.7 c -79.4 d |
0.0 a -88.7 b 26.8 c -76.4 d |
0.0 a -85.2 b 29.1 c -73.9 d |
0.0 a 26.5 c |
|
BLYP | 0.0 a -102.2 b 86.2 c -94.2 d |
0.0 a -11.2 c -58.8 d |
0.0 a -11.2 c -58.8 d |
0.0 a -71.9 b -43.4 c -59.7 d |
0.0 a -80.8 b -37.1 c -70.3 d |
0.0 a -81.3 b -37.5 c -70.7 d |
0.0 a -77.6 b -44.9 c -66.5 d |
0.0 a -78.4 b -44.5 c -67.5 d |
0.0 a -79.3 b -45.1 c -68.2 d |
0.0 a -81.2 b -35.1 c -70.9 d |
0.0 a -46.3 c |
0.0 a -76.2 b -48.9 c -65.0 d |
0.0 a -79.7 b -37.0 c -69.3 d |
0.0 a -78.5 b -45.9 c -67.4 d |
0.0 a -42.6 c |
0.0 a -46.2 c |
||
B1B95 | 0.0 a -117.9 b 105.4 c -109.6 d |
0.0 a 18.2 c -65.9 d |
0.0 a 18.2 c -65.9 d |
0.0 a -81.7 b -15.1 c -68.7 d |
0.0 a -8.3 c -81.2 d |
0.0 a -8.3 c -81.2 d |
0.0 a -89.1 b -13.1 c -77.6 d |
0.0 a -14.1 c -78.5 d |
0.0 a -90.9 b -14.8 c -79.5 d |
0.0 a -6.2 c -83.7 d |
0.0 a -12.8 c |
0.0 a -16.3 c -76.0 d |
0.0 a -92.4 b -10.0 c -81.5 d |
0.0 a -90.7 b -12.1 c -79.2 d |
0.0 a -76.7 d |
0.0 a -12.1 c |
||
B3LYP | 0.0 a -107.2 b 100.5 c -99.1 d |
0.0 a 1.4 c -59.5 d |
0.0 a 1.4 c -59.5 d |
0.0 a -73.3 b -30.7 c -60.6 d |
0.0 a -82.7 b -24.7 c -71.8 d |
0.0 a -83.3 b -25.1 c -72.3 d |
0.0 a -79.4 b -31.2 c -67.9 d |
0.0 a -80.0 b -32.0 c -68.9 d |
0.0 a -81.0 b -32.6 c -69.6 d |
0.0 a -83.5 b -23.6 c -72.8 d |
0.0 a -32.7 c |
0.0 a -77.8 b -35.2 c -66.3 d |
0.0 a -81.9 b -25.8 c -71.1 d |
0.0 a -80.2 b -32.6 c -68.7 d |
0.0 a -76.7 b -30.1 c -66.0 d |
0.0 a -78.5 b -32.6 c -67.2 d |
||
B3LYPultrafine | 0.0 a 1.5 c |
0.0 a -82.6 b -24.6 c -71.8 d |
0.0 a -25.1 c |
0.0 a -31.1 c |
0.0 a -31.9 c |
0.0 a -23.5 c |
0.0 a -32.7 c |
0.0 a -35.1 c |
0.0 a -25.7 c |
0.0 a -32.5 c |
0.0 a -30.0 c |
0.0 a -32.6 c |
||||||
B3PW91 | 0.0 a -113.4 b 103.6 c -105.1 d |
0.0 a -76.1 b 13.0 c -64.0 d |
0.0 a -76.1 b 13.0 c -64.0 d |
0.0 a -78.3 b -18.9 c -65.5 d |
0.0 a -88.2 b -11.7 c -77.4 d |
0.0 a -12.3 c -78.0 d |
0.0 a -16.5 c -73.7 d |
0.0 a -85.2 b -17.7 c -74.2 d |
0.0 a -86.3 b -18.3 c -75.2 d |
0.0 a -89.8 b -10.4 c -79.0 d |
0.0 a -16.8 c |
0.0 a -83.5 b -20.0 c -72.2 d |
0.0 a -87.8 b -12.9 c -77.1 d |
0.0 a -86.2 b -16.8 c -74.8 d |
0.0 a -15.5 c |
0.0 a -16.8 c |
||
mPW1PW91 | 0.0 a -113.8 b 110.1 c -105.5 d |
0.0 a -75.6 b 19.7 c -63.5 d |
0.0 a -75.6 b 19.7 c -63.5 d |
0.0 a -78.0 b -13.1 c -65.1 d |
0.0 a -88.1 b -6.2 c -77.2 d |
0.0 a -88.9 b -6.7 c -77.9 d |
0.0 a -84.9 b -10.9 c -73.4 d |
0.0 a -85.2 b -12.2 c -74.1 d |
0.0 a -86.3 b -12.9 c -75.1 d |
0.0 a -89.8 b -5.0 c -79.0 d |
0.0 a -11.3 c |
0.0 a -83.4 b -14.5 c -72.2 d |
0.0 a -87.8 b -7.9 c -77.0 d |
0.0 a -86.2 b -11.4 c -74.8 d |
0.0 a -82.8 b -10.3 c -72.0 d |
0.0 a -11.4 c |
||
M06-2X | 0.0 a 120.9 c -101.7 d |
0.0 a 28.9 c -59.6 d |
0.0 a -67.9 b 28.9 c -59.6 d |
0.0 a -2.3 c -61.3 d |
0.0 a -86.0 b 0.7 c -75.7 d |
0.0 a -86.6 b 0.2 c -76.2 d |
0.0 a -82.8 b -3.4 c -71.8 d |
0.0 a -81.7 b -5.8 c -71.7 d |
0.0 a -82.5 b -6.3 c -72.3 d |
0.0 a -87.7 b 0.7 c -77.5 d |
0.0 a -79.3 b -6.9 c -69.1 d |
0.0 a -85.7 b -1.1 c -75.9 d |
0.0 a -5.4 c -71.3 d |
0.0 a -80.8 b -4.7 c -71.1 d |
0.0 a -5.9 c |
|||
PBEPBE | 0.0 a -109.5 b 99.3 c -101.5 d |
0.0 a 11.1 c -63.8 d |
0.0 a 11.1 c -63.8 d |
0.0 a -77.9 b -23.0 c -65.6 d |
0.0 a -87.5 b -14.4 c -77.0 d |
0.0 a -88.2 b -14.9 c -77.6 d |
0.0 a -84.3 b -20.7 c -73.2 d |
0.0 a -84.7 b -20.2 c -74.0 d |
0.0 a -85.9 b -20.9 c -75.0 d |
0.0 a -88.9 b -11.9 c -78.6 d |
0.0 a -20.3 c |
0.0 a -82.7 b -23.7 c -71.7 d |
0.0 a -86.9 b -14.8 c -76.6 d |
0.0 a -85.7 b -19.8 c -74.7 d |
0.0 a -81.9 b -18.6 c -71.6 d |
0.0 a -20.0 c |
||
PBEPBEultrafine | 0.0 a 11.3 c |
0.0 a -14.3 c |
0.0 a -14.7 c |
0.0 a -20.6 c |
0.0 a -20.1 c |
0.0 a -11.8 c |
0.0 a -20.3 c |
0.0 a -23.7 c |
0.0 a -14.7 c |
0.0 a -19.7 c |
0.0 a -18.5 c |
0.0 a -19.9 c |
||||||
PBE1PBE | 0.0 a -114.6 b 114.0 c -106.4 d |
0.0 a -76.2 b 23.4 c -64.1 d |
0.0 a -76.2 b 23.4 c -64.1 d |
0.0 a -78.6 b -10.4 c -65.8 d |
0.0 a -88.9 b -3.1 c -78.0 d |
0.0 a -88.9 b -3.1 c -78.0 d |
0.0 a -85.7 b -7.9 c -74.2 d |
0.0 a -86.1 b -8.8 c -75.0 d |
0.0 a -87.2 b -9.5 c -76.0 d |
0.0 a -90.7 b -1.6 c -79.9 d |
0.0 a -7.9 c |
0.0 a -84.1 b -11.0 c -72.8 d |
0.0 a -88.7 b -4.9 c -77.9 d |
0.0 a -87.0 b -7.7 c -75.7 d |
0.0 a -83.6 b -7.1 c -72.8 d |
0.0 a -7.7 c |
||
HSEh1PBE | 0.0 a -113.1 b 112.2 c -105.0 d |
0.0 a -75.4 b 20.1 c -63.1 d |
0.0 a -75.4 b 20.1 c -63.1 d |
0.0 a -77.5 b -13.0 c -64.6 d |
0.0 a -87.6 b -5.8 c -76.7 d |
0.0 a -88.4 b -6.4 c -77.4 d |
0.0 a -10.7 c |
0.0 a -11.8 c -73.6 d |
0.0 a -85.9 b -12.5 c -74.6 d |
0.0 a -89.4 b -4.6 c -78.5 d |
0.0 a -11.2 c |
0.0 a -82.8 b -14.3 c -71.4 d |
0.0 a -87.3 b -7.6 c -76.5 d |
0.0 a -85.8 b -11.3 c -74.3 d |
0.0 a -82.2 b -10.0 c -71.4 d |
0.0 a -11.2 c |
||
TPSSh | 0.0 a 98.4 c |
0.0 a 12.9 c |
0.0 a 12.9 c |
0.0 a -20.3 c |
0.0 a -87.1 b -14.2 c -76.6 d |
0.0 a -14.8 c |
0.0 a -83.6 b -19.0 c -72.6 d |
0.0 a -19.8 c |
0.0 a -20.6 c |
0.0 a -88.8 b -12.9 c -78.5 d |
0.0 a -19.1 c |
0.0 a -22.4 c |
0.0 a -15.8 c |
0.0 a -85.0 b -19.2 c -74.0 d |
0.0 a -18.1 c |
0.0 a -19.3 c |
||
wB97X-D | 0.0 a 109.0 c |
0.0 a 15.2 c |
0.0 a -76.2 b 15.2 c -64.7 d |
0.0 a -13.4 c |
0.0 a -86.8 b -7.1 c -76.6 d |
0.0 a -7.8 c |
0.0 a -83.5 b -11.9 c -72.6 d |
0.0 a -14.2 c |
0.0 a -85.0 b -14.7 c -74.4 d |
0.0 a -7.0 c |
0.0 a -14.0 c |
0.0 a -82.4 b -16.3 c -71.6 d |
0.0 a -83.1 b -9.0 c -72.3 d |
0.0 a -85.8 b -14.3 c -74.7 d |
0.0 a -12.3 c |
0.0 a -84.4 b -14.4 c -73.4 d |
||
B97D3 | 0.0 a 81.3 c |
0.0 a -68.2 b -7.0 c -57.3 d |
0.0 a -7.0 c |
0.0 a -38.4 c |
0.0 a -78.5 b -31.1 c -69.0 d |
0.0 a -31.5 c |
0.0 a -75.4 b -36.5 c -65.2 d |
0.0 a -36.5 c |
0.0 a -76.9 b -37.1 c -66.9 d |
0.0 a -30.2 c |
0.0 a -74.9 b -37.1 c -64.7 d |
0.0 a -74.2 b -40.0 c -64.1 d |
0.0 a -31.6 c |
0.0 a -76.5 b -37.0 c -66.4 d |
0.0 a -34.9 c |
0.0 a -74.9 b -37.2 c -64.9 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 49.4 c -116.4 d |
0.0 a -83.3 b -16.4 c -72.8 d |
0.0 a -83.3 b -16.4 c -72.8 d |
0.0 a -47.1 c -71.2 d |
0.0 a -96.8 b -16.7 c -86.0 d |
0.0 a -96.9 b -16.5 c -86.4 d |
0.0 a -89.9 b -18.5 c -78.7 d |
0.0 a -95.5 b -19.7 c -84.6 d |
0.0 a -19.3 c -84.6 d |
0.0 a -98.9 b -6.7 c -88.0 d |
0.0 a -11.4 c |
0.0 a -17.9 c |
0.0 a -96.4 b -21.7 c -86.6 d |
0.0 a -93.8 b -11.1 c -83.0 d |
0.0 a -17.8 c -77.5 d |
0.0 a -9.5 c |
|
MP2=FULL | 0.0 a -123.1 b 49.5 c -116.5 d |
0.0 a -83.4 b -16.0 c -72.9 d |
0.0 a -83.4 b -16.0 c -72.9 d |
0.0 a -46.7 c -71.4 d |
0.0 a -97.3 b -15.5 c -86.4 d |
0.0 a -97.4 b -15.3 c -86.9 d |
0.0 a -90.6 b -17.3 c -79.3 d |
0.0 a -96.0 b -18.4 c -85.1 d |
0.0 a -95.5 b -18.1 c -85.1 d |
0.0 a -99.5 b -0.7 c -88.0 d |
0.0 a -9.3 c |
0.0 a -16.8 c |
0.0 a -96.8 b -21.1 c -87.1 d |
0.0 a -95.1 b -10.1 c -84.4 d |
0.0 a -77.9 d |
0.0 a -5.2 c |
||
MP3 | 0.0 a -81.7 b -12.5 c -70.7 d |
0.0 a -14.3 c |
0.0 a -13.6 c |
0.0 a -19.1 c |
||||||||||||||
MP3=FULL | 0.0 a -0.7 c |
0.0 a -0.7 c |
0.0 a -29.0 c |
0.0 a -82.1 b -11.4 c -71.0 d |
0.0 a -11.3 c |
0.0 a -76.6 b -13.2 c -65.3 d |
0.0 a -14.9 c |
0.0 a -14.6 c |
0.0 a -0.9 c |
0.0 a -12.6 c |
0.0 a -18.6 c |
0.0 a -15.0 c |
||||||
MP4 | NC NC |
NC NC NC |
0.0 a -26.1 c |
|||||||||||||||
B2PLYP | 0.0 a 86.4 c |
0.0 a -3.0 c |
0.0 a -3.0 c |
0.0 a -36.0 c |
0.0 a -22.6 c |
0.0 a -22.9 c |
0.0 a -27.5 c |
0.0 a -28.3 c |
0.0 a -28.8 c |
0.0 a -19.2 c |
0.0 a -26.5 c |
0.0 a -29.8 c |
0.0 a -25.4 c |
0.0 a -26.1 c |
0.0 a -27.0 c |
0.0 a -25.8 c |
||
B2PLYP=FULL | 0.0 a 86.5 c |
0.0 a -2.9 c |
0.0 a -2.9 c |
0.0 a -35.9 c |
0.0 a -22.3 c |
0.0 a -22.6 c |
0.0 a -27.2 c |
0.0 a -28.0 c |
0.0 a -28.4 c |
0.0 a -17.5 c |
0.0 a -25.9 c |
0.0 a -29.5 c |
0.0 a -25.3 c |
0.0 a -25.9 c |
0.0 a -26.5 c |
|||
B2PLYP=FULLultrafine | 0.0 a 86.5 c |
0.0 a -2.8 c |
0.0 a -2.8 c |
0.0 a -35.8 c |
0.0 a -22.6 c |
0.0 a -27.1 c |
0.0 a -27.9 c |
0.0 a -28.4 c |
0.0 a -17.5 c |
0.0 a -25.9 c |
0.0 a -29.5 c |
0.0 a -26.4 c |
||||||
Configuration interaction | CID | 0.0 a -68.5 b 2.4 c -57.1 d |
0.0 a -68.5 b 2.4 c -57.1 d |
0.0 a -69.0 b -28.5 c |
0.0 a -82.1 b -14.4 c -70.6 d |
0.0 a -18.7 c |
0.0 a -20.5 c |
|||||||||||
CISD | 0.0 a -68.2 b 1.6 c -56.9 d |
0.0 a -68.2 b 1.6 c -56.9 d |
0.0 a -68.5 b -29.6 c -56.1 d |
0.0 a -81.7 b -15.1 c -70.1 d |
0.0 a -80.5 b -19.4 c -68.7 d |
0.0 a -21.2 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a -11.7 c -53.3 d |
0.0 a -11.7 c -53.3 d |
0.0 a -63.4 b -41.5 c -52.2 d |
0.0 a -78.2 b -21.2 c -67.4 d |
0.0 a -78.2 b -21.3 c -67.7 d |
0.0 a -72.9 b -22.9 c -61.8 d |
0.0 a -78.0 b -24.6 c -66.9 d |
0.0 a -77.5 b -24.6 c -67.1 d |
0.0 a -13.7 c -69.1 d |
0.0 a -22.6 c |
0.0 a -78.1 b -27.4 c -68.3 d |
0.0 a -22.9 c |
|||||
QCISD(T) | NC NC NC |
NC NC |
||||||||||||||||
Coupled Cluster | CCD | 0.0 a -65.1 b -7.8 c -54.8 d |
0.0 a -65.1 b -7.8 c -54.8 d |
0.0 a -65.4 b -35.7 c -54.1 d |
0.0 a -80.4 b -16.8 c -69.5 d |
0.0 a -16.7 c -69.9 d |
0.0 a -18.6 c -64.0 d |
0.0 a -20.4 c |
0.0 a -20.1 c -69.2 d |
0.0 a -10.5 c -71.1 d |
0.0 a -18.4 c |
0.0 a -80.3 b -23.0 c -70.4 d |
0.0 a -72.9 b -19.9 c |
|||||
CCSD | 0.0 a -78.4 b -19.5 c -67.5 d |
0.0 a -21.1 c |
0.0 a -78.4 b -26.0 c -68.5 d |
0.0 a -21.8 c |
||||||||||||||
CCSD=FULL | 0.0 a -18.4 c |
0.0 a -20.2 c |
0.0 a -25.4 c |
|||||||||||||||
CCSD(T) | 0.0 a -24.3 c |
|||||||||||||||||
CCSD(T)=FULL | 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 | aug-cc-pVDZ | aug-cc-pVTZ | 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 -27.6 c -48.1 d |
0.0 a -71.6 b -31.5 c -59.2 d |
0.0 a -59.7 b -24.6 c -46.5 d |
0.0 a -67.6 b -33.9 c -56.1 d |
0.0 a -24.5 c -45.4 d |
0.0 a -24.2 c -45.5 d |
0.0 a -68.6 b -39.0 c -56.3 d |
||
density functional | B3LYP | 0.0 a -74.1 b -26.4 c -61.6 d |
0.0 a -81.3 b -23.6 c -70.6 d |
0.0 a -25.1 c -58.6 d |
0.0 a -76.7 b -26.1 c -66.3 d |
0.0 a -74.0 b -22.5 c -62.6 d |
0.0 a -74.2 b -23.0 c -62.7 d |
0.0 a -79.5 b -33.0 c -68.1 d |
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PBEPBE | 0.0 a -85.0 b -20.4 c -74.0 d |
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wB97X-D | 0.0 a -6.4 c |
0.0 a -3.6 c |
0.0 a -6.0 c |
0.0 a -7.5 c |
0.0 a -5.3 c |
0.0 a -5.8 c |
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Moller Plesset perturbation | MP2 | 0.0 a -45.5 c -71.8 d |
0.0 a -95.9 b -17.0 c -85.6 d |
0.0 a -41.1 c |
0.0 a -92.1 b -15.3 c -82.2 d |
0.0 a -42.7 c -69.4 d |
0.0 a -42.8 c -69.5 d |
0.0 a -92.5 b -10.6 c -81.9 d |