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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 | C4H10O | 75650 | Ethanol, 1,1-dimethyl- | 0.0 | ![]() |
b | C4H10O | 15892236 | 2-Butanol, (.+/-.)- | 19.7 | ![]() |
c | C4H10O | 78831 | 1-Propanol, 2-methyl- | 28.6 | ![]() |
d | C4H10O | 71363 | 1-Butanol | 37.8 | ![]() |
e | C4H10O | 598538 | Propane, 2-methoxy- | 60.4 | ![]() |
f | C4H10O | 60297 | Ethoxy ethane | 61.6 | ![]() |
g | C4H10O | 557175 | Methyl propyl ether | 74.4 | ![]() |
semi-empirical | AM1 | 0.0 a -17.8 b 35.3 e 30.3 f |
---|---|---|
PM3 | 0.0 a 3.3 b 5.9 c 17.8 d 48.9 e 57.6 f |
|
MNDOd | 0.0 a -21.3 b 33.1 e 9.5 f |
|
composite | G1 | NC NC NC |
G2MP2 | NC NC NC |
|
G2 | NC NC NC |
|
G3 | 0.0 a -358.6 b -348.2 c -338.4 d -310.0 e -318.2 f -303.2 g |
|
G3B3 | 0.0 a 23.5 b -17.3 c 43.6 d 72.1 e 64.0 f 78.6 g |
|
G3MP2 | 0.0 a -359.1 b -348.2 c -340.3 d -309.6 e -317.7 f |
|
G4 | 0.0 a 75.0 b 84.9 c 94.4 d 71.4 e 114.6 f 129.0 g |
|
CBS-Q | 0.0 a -360.4 b -351.7 c 41.8 d 71.1 e 78.3 g |
|
molecular mechanics | MM3 | 0.0 a 20.8 b 70.4 e 59.3 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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 9.1 b 21.0 c 21.0 d 11.7 e -1.2 f |
0.0 a 15.0 b 27.2 c 36.2 d 44.1 e 36.5 f |
0.0 a 15.0 b 27.2 c 36.2 d 44.1 e 36.4 f |
0.0 a 15.9 b 28.9 c 31.5 d 61.0 e 46.8 f |
0.0 a -369.7 b -356.9 c -355.6 d -338.3 e -355.9 f |
0.0 a 12.8 b 25.3 c 27.3 d 56.4 e 38.8 f |
0.0 a -365.0 b -352.1 c -352.9 d -319.3 e -337.5 f |
0.0 a 13.2 b 24.8 c 26.3 d 45.2 e 26.3 f |
0.0 a 12.6 b 24.9 c 27.0 d 59.1 e 40.7 f |
0.0 a 12.2 b 24.7 c 26.3 d 53.4 e 36.0 f |
0.0 a 13.5 b 56.4 e 38.2 f |
0.0 a 13.3 b 24.6 c 25.6 d 58.5 e 39.8 f |
0.0 a 11.5 b 24.7 c 26.7 d 57.3 e 39.0 f |
0.0 a 12.6 b 24.4 c 25.1 d 56.5 e 37.5 f |
0.0 a 13.5 b 25.1 c 25.5 d 63.7 e 45.8 f |
0.0 a 13.0 b 24.3 c 24.3 d 57.2 e 38.1 f |
0.0 a 12.6 b 24.4 c 56.5 e 37.5 f |
0.0 a -364.1 b -352.8 c 29.2 d -319.9 e -339.0 f |
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 |
|||
BLYP | 0.0 a 7.2 b 18.9 c 23.7 d -9.2 e -16.3 f |
0.0 a 10.2 b 27.7 c 38.9 d 26.9 e 20.1 f |
0.0 a 10.2 b 27.7 c 38.9 d 26.9 e 20.1 f |
0.0 a 13.1 b 27.9 c 33.9 d 40.6 e 29.0 f |
0.0 a -337.0 b -323.6 c 31.9 d -315.0 e -329.8 f |
0.0 a 10.5 b 24.2 c 29.9 d 43.0 e 28.6 f |
0.0 a 13.1 b 24.9 c 27.6 d 53.2 e 37.0 f |
0.0 a 10.7 b 24.0 c 29.1 d 38.6 e 21.6 f |
0.0 a 10.7 b 24.5 c 30.3 d 51.5 e 35.3 f |
0.0 a 10.1 b 23.0 c 28.9 d 41.6 e 27.9 f |
NC |
0.0 a 9.0 b 23.5 c 30.2 d 45.8 e 31.1 f |
c d |
0.0 a 12.3 b 57.8 e 42.2 f |
c |
||||
B1B95 | 0.0 a 7.9 b 18.7 c 18.6 d 2.7 e -6.0 f |
0.0 a 14.5 b 29.1 c 47.1 d 39.8 e 38.3 f |
0.0 a 14.5 b 29.1 c 47.1 d 39.8 e 38.3 f |
0.0 a 15.2 b 28.7 c 42.8 d 53.4 e 44.9 f |
0.0 a 12.5 b 21.1 c 31.5 d 42.1 e 30.0 f |
0.0 a 12.6 b 25.1 c 81.2 d 52.9 e 41.1 f |
0.0 a 14.9 b 25.6 c 35.0 d 60.4 e 47.6 f |
0.0 a 13.3 b 24.7 c 36.8 d 45.9 e 32.5 f |
0.0 a 13.2 b 25.4 c 37.8 d 59.7 e 46.9 f |
0.0 a 11.8 b 33.5 d 51.1 e 39.4 f |
NC |
0.0 a 10.9 b 24.5 c 34.3 d 54.8 e 42.4 f |
0.0 a 13.3 b 19.7 c 30.2 d 58.7 e 45.1 f |
0.0 a 13.9 b 28.7 d 64.6 e 52.0 f |
0.0 a 23.9 c 29.0 d 46.8 f |
0.0 a 13.3 b 19.7 c 58.7 e 45.1 f |
|||
B3LYP | 0.0 a 8.1 b 19.5 c 23.8 d -2.4 e -10.1 f |
0.0 a 12.4 b 28.5 c 40.1 d 34.2 e 28.4 f |
0.0 a 12.4 b 28.5 c 40.1 d 34.2 e 28.4 f |
0.0 a 14.5 b 28.9 c 34.7 d 48.3 e 37.0 f |
0.0 a 11.7 b 24.6 c 30.0 d 37.6 e 23.1 f |
0.0 a 11.9 b 25.1 c 30.7 d 48.7 e 34.5 f |
0.0 a 14.1 b 25.7 c 28.7 d 57.3 e 41.7 f |
0.0 a 12.2 b 24.7 c 29.8 d 42.8 e 26.4 f |
0.0 a 12.1 b 25.2 c 31.0 d 56.2 e 40.6 f |
0.0 a 11.3 b 23.9 c 29.4 d 46.9 e 33.2 f |
0.0 a 13.6 b 56.4 e 41.0 f |
0.0 a 12.8 b 24.2 c 28.2 d 57.5 e 41.5 f |
0.0 a 10.3 b 24.3 c 30.6 d 51.0 e 36.6 f |
0.0 a 12.2 b 24.1 c 28.1 d 54.9 e 38.8 f |
0.0 a 13.3 b 24.0 c 26.8 d 61.7 e 46.6 f |
0.0 a -340.9 b -330.0 c -327.3 d -296.9 e -312.9 f |
0.0 a 12.2 b 24.1 c 54.9 e 38.8 f |
||
B3LYPultrafine | 0.0 a 11.6 b 24.5 c 29.9 d 37.6 e 22.9 f |
NC |
0.0 a 27.8 d 38.7 f |
NC |
0.0 a 13.0 b 23.9 c 26.5 d 57.1 e 41.0 f |
||||||||||||||
B3PW91 | 0.0 a 7.8 b 19.0 c 22.6 d 2.6 e -6.6 f |
0.0 a 13.5 b 28.1 c 40.5 d 42.0 e 37.7 f |
0.0 a 13.5 b 28.1 c 40.5 d 42.0 e 37.7 f |
0.0 a 14.7 b 28.6 c 34.7 d 54.2 e 43.5 f |
0.0 a 11.7 b 24.1 c 29.7 d 42.7 e 28.7 f |
0.0 a 12.0 b 24.6 c 30.5 d 54.1 e 40.5 f |
0.0 a 14.0 b 25.2 c 28.8 d 61.2 e 46.6 f |
0.0 a 12.3 b 24.0 c 29.6 d 46.8 e 31.5 f |
0.0 a 12.3 b 24.6 c 30.8 d 60.7 e 46.1 f |
0.0 a 11.2 b 23.3 c 28.8 d 52.2 e 38.6 f |
NC |
0.0 a 10.4 b 23.8 c 30.0 d 55.5 e 41.6 f |
0.0 a 12.1 b 23.5 c 27.7 d 59.1 e 43.5 f |
0.0 a 13.0 b 64.6 e 50.0 f |
NC NC |
0.0 a 12.1 b 23.5 c 59.1 e 43.5 f |
|||
mPW1PW91 | 0.0 a 8.3 b 19.4 c 23.4 d 4.5 e -3.9 f |
0.0 a 14.4 b 23.7 c 37.0 d 44.0 e 41.1 f |
0.0 a 14.4 b 28.7 c 42.0 d 44.0 e 41.0 f |
0.0 a 15.5 b 29.2 c 35.9 d 56.4 e 46.5 f |
0.0 a 12.4 b 19.8 c 26.1 d 44.2 e 31.2 f |
0.0 a 12.7 b 20.4 c 26.8 d 55.8 e 43.1 f |
0.0 a 14.9 b 21.2 c 25.5 d 62.9 e 49.2 f |
0.0 a 13.1 b 19.9 c 26.1 d 48.1 e 33.6 f |
0.0 a 13.0 b 25.2 c 32.1 d 62.1 e 48.3 f |
0.0 a 11.8 b 23.8 c 29.9 d 53.7 e 41.0 f |
NC |
0.0 a 11.2 b 19.4 c 26.3 d 57.1 e 43.9 f |
0.0 a 12.7 b 24.0 c 28.9 d 60.4 e 45.6 f |
0.0 a 13.6 b 27.8 d 66.0 e 52.1 f |
NC |
0.0 a 12.7 b 24.0 c 60.4 e 45.6 f |
|||
M06-2X | NC |
NC |
0.0 a -344.9 b -332.0 c 44.0 d -316.1 f |
NC |
0.0 a 16.6 b 27.6 c 37.8 d 43.5 e 36.9 f |
NC |
NC |
NC |
NC |
NC NC |
f |
NC |
NC |
NC NC |
NC |
NC NC |
|||
PBEPBE | 0.0 a 7.7 b 18.6 c 24.9 d -3.1 e -9.0 f |
0.0 a 12.5 b 28.4 c 43.1 d 36.8 e 34.1 f |
0.0 a 12.5 b 28.3 c 43.1 d 36.8 e 34.1 f |
0.0 a 14.5 b 28.7 c 37.2 d 49.4 e 40.5 f |
0.0 a 11.6 b 24.2 c 32.2 d 39.9 e 27.8 f |
0.0 a 11.9 b 24.6 c 32.8 d 51.0 e 39.3 f |
0.0 a 14.6 b 25.7 c 31.1 d 60.5 e 47.2 f |
0.0 a 12.3 b 24.5 c 32.4 d 45.3 e 31.4 f |
0.0 a 12.4 b 25.1 c 33.7 d 58.9 e 45.9 f |
0.0 a 11.1 b 23.3 c 31.3 d 49.3 e 38.0 f |
0.0 a -297.5 f |
NC |
0.0 a 10.4 b 24.0 c 33.0 d 52.8 e 40.9 f |
0.0 a 12.4 b 23.9 c 30.3 d 58.0 e 44.1 f |
0.0 a 13.5 b 23.6 c 28.6 d 63.7 e 50.6 f |
NC NC |
0.0 a 12.4 b 23.9 c 58.0 e 44.1 f |
||
PBEPBEultrafine | 0.0 a 11.6 b 24.0 c 32.0 d 39.9 e 27.6 f |
NC |
NC |
NC |
NC |
||||||||||||||
PBE1PBE | NC |
NC |
NC |
NC |
0.0 a 12.7 b 24.8 c 31.9 d 45.1 e 32.8 f |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||
HSEh1PBE | NC |
0.0 a 14.5 b 29.0 c 43.4 d 43.8 e 41.9 f |
NC NC |
NC |
0.0 a 12.8 b 25.0 c 32.2 d 44.7 e 32.5 f |
NC NC |
0.0 a 15.4 b 26.3 c 63.7 e 50.7 f |
NC NC |
NC |
NC |
NC |
NC NC |
0.0 a 13.3 b 24.4 c 30.3 d 61.1 e 47.3 f |
NC |
NC |
||||
TPSSh | 0.0 a 11.2 b 23.4 c 29.3 d 31.4 e 18.6 f |
0.0 a 13.5 b 24.2 c 28.0 d 49.3 e 35.6 f |
0.0 a -343.2 b -331.3 c -325.4 d -313.7 e -326.1 f |
0.0 a 11.5 b 22.7 c 27.1 d 46.9 e 32.1 f |
|||||||||||||||
wB97X-D | 0.0 a -347.1 b -334.7 c 43.4 d -318.1 e -315.9 f |
0.0 a -347.2 b -336.4 c 35.7 d -324.4 f |
0.0 a -342.4 b -332.6 c 35.7 d -304.4 f |
0.0 a -343.2 b -332.4 c 36.9 d -304.1 f |
0.0 a -343.1 b -333.4 c 35.6 d -304.3 f |
0.0 a -342.4 b -332.6 c 35.8 d -304.4 f |
0.0 a -343.0 b -333.3 c 34.5 d -297.7 e -306.9 f |
0.0 a -341.9 b -332.8 c 34.1 d -295.3 e -304.6 f |
|||||||||||
B97D3 | 0.0 a -337.7 b -323.9 c 43.2 d -314.3 e -313.0 f |
115.3 g |
0.0 a -338.2 b -327.3 c 36.0 d -312.0 e -319.6 f |
0.0 a -333.4 b -324.1 c 35.7 d -290.6 e -299.2 f |
108.1 g |
0.0 a -334.9 b -323.8 c 37.1 d -290.9 e -299.6 f |
0.0 a -332.4 b -323.7 c 35.1 d -289.7 e -298.2 f |
0.0 a -334.4 b -325.1 c 35.2 d -289.5 e -298.7 f |
0.0 a -334.3 b -324.4 c 34.9 d -292.0 e -301.2 f NC |
0.0 a -333.1 b -324.2 c 34.1 d -289.2 e -298.3 f |
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 10.6 b 20.6 c 24.6 d 9.7 e 1.1 f |
0.0 a 19.9 b 33.1 c 47.9 d 49.0 e 47.2 f |
0.0 a 19.9 b 33.1 c 47.8 d 49.0 e 47.2 f |
0.0 a 23.4 b 36.1 c 45.4 d 68.8 e 62.0 f |
0.0 a -344.9 b -333.0 c 44.6 d -307.3 e -317.4 f |
0.0 a 20.5 b 32.1 c 42.4 d 67.1 e 57.5 f |
d |
0.0 a -339.6 b -329.1 c 46.6 d -300.2 e -310.1 f |
0.0 a 20.5 b 30.9 c 42.9 d 77.4 e 68.1 f |
0.0 a 20.3 b 31.3 c 43.3 d 66.8 e 59.6 f |
0.0 a 22.6 b 31.3 c 42.3 d 74.2 e 65.5 f |
b c d e f |
0.0 a 20.3 b 29.4 c 39.8 d 63.3 f |
NC NC |
0.0 a 30.1 c 39.8 d 66.0 f |
NC NC |
||
MP2=FULL | NC NC |
NC NC |
NC NC |
NC NC |
0.0 a -344.7 b -332.9 c -322.2 d -307.3 e -317.2 f |
0.0 a 21.0 b 32.5 c 43.1 d 67.3 e 57.9 f |
0.0 a 24.2 b 34.3 c 43.5 d 74.0 e 65.0 f |
b c d e f |
0.0 a 20.8 b 31.1 c 43.3 d 78.0 e 68.9 f |
NC NC |
NC |
NC NC |
0.0 a 30.1 c 41.2 d 65.1 f |
NC |
NC NC |
NC |
|||
MP3 | 0.0 a 18.6 b 30.9 c 38.9 d 57.3 e 46.2 f |
d f |
|||||||||||||||||
MP3=FULL | 0.0 a 19.0 b 31.2 c 39.5 d 57.4 e 46.6 f |
0.0 a 21.0 b 31.7 c 38.6 d 69.8 e 59.7 f |
|||||||||||||||||
MP4 | NC NC |
NC |
NC |
NC |
NC |
||||||||||||||
MP4=FULL | NC |
NC |
NC |
NC NC |
NC |
||||||||||||||
B2PLYP | NC |
NC |
NC |
NC |
0.0 a 15.1 b 27.7 c 35.1 d 44.9 e 32.1 f |
NC |
NC |
NC |
NC |
NC NC |
NC |
NC |
0.0 a -341.8 b -330.7 c -324.3 d -296.2 e -309.7 f |
NC |
NC NC |
||||
B2PLYP=FULL | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||
Configuration interaction | CID | NC |
NC |
NC |
0.0 a 17.3 b 35.9 d 52.7 e 39.5 f |
NC |
|||||||||||||
CISD | NC |
NC |
NC |
0.0 a 17.3 b 29.7 c 36.2 d 52.1 e 39.1 f |
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | NC |
0.0 a 17.7 b 30.7 c 44.0 d 44.9 e 42.3 f |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC NC |
NC |
|||||
QCISD(T) | NC |
NC |
NC |
||||||||||||||||
Coupled Cluster | CCD | NC |
NC NC |
NC NC |
NC NC |
0.0 a -346.1 b -333.9 c -326.3 d -308.6 e -320.2 f |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC NC |
NC |
NC |
||||
CCSD | NC NC |
NC NC |
NC |
NC |
|||||||||||||||
CCSD=FULL | NC NC |
NC |
NC |
NC |
|||||||||||||||
CCSD(T) | NC |
NC |
|||||||||||||||||
CCSD(T)=FULL | 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 | 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 17.5 b 27.5 c 28.5 d 62.2 e 48.6 f |
0.0 a 15.5 b 24.4 c 25.8 d 46.3 e 30.3 f |
0.0 a 16.4 b 28.6 c 29.5 d 64.5 e 48.4 f |
0.0 a 14.4 b 25.3 c 26.4 d 49.4 e 30.5 f |
0.0 a 15.1 b 27.3 c 28.8 d 63.3 e 49.7 f |
0.0 a 15.2 b 27.3 c 29.0 d 63.7 e 50.2 f |
0.0 a -364.5 b -353.1 c 29.4 d -319.8 e -338.7 f |
||
density functional | B1B95 | 0.0 a 16.5 b 25.8 c 55.9 e 49.2 f |
0.0 a 15.1 b 22.7 c 46.3 e 36.8 f |
NC |
NC |
NC |
NC |
|||
B3LYP | 0.0 a 16.6 b 26.4 c 31.1 d 51.8 e 43.6 f |
0.0 a 15.2 b 23.3 c 28.8 d 42.5 e 32.1 f |
0.0 a 15.5 b 28.2 c 32.3 d 53.6 e 39.8 f |
0.0 a 13.8 b 24.9 c 29.7 d 45.5 e 29.6 f |
0.0 a 14.6 b 27.7 c 33.8 d 53.2 e 44.2 f |
0.0 a 14.7 b 27.8 c 33.8 d 53.1 e 44.0 f |
0.0 a -341.9 b -330.7 c 31.1 d -297.7 e -313.9 f |
|||
PBEPBE | 0.0 a -331.9 b -321.3 c 33.0 d -284.9 e -298.9 f |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 26.3 b 35.0 c 43.1 d 72.2 e 67.6 f |
0.0 a 25.4 b 32.7 c 42.5 d 63.3 e 55.8 f |
0.0 a 27.4 b 37.9 c 48.1 d 75.3 e 70.0 f |
0.0 a 26.4 b 36.1 c 48.1 d 68.2 e 60.2 f |
0.0 a 23.8 b 34.3 c 44.6 d 71.5 e 68.5 f |
0.0 a 24.0 b 34.6 c 45.0 d 72.0 e 69.1 f -2317.9 g |
0.0 a -338.3 b -330.1 c 42.5 d -285.8 e -294.4 f |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a -363.8 b -308.9 e -318.6 f |
0.0 a | 0.0 a | ||
MP2FC// B3LYP/6-31G* | 0.0 a 17.7 b 71.7 e 62.3 f |
|||||
MP2FC// MP2FC/6-31G* | 0.0 a | 0.0 a -303.6 f |
0.0 a -343.1 b -285.9 e -292.6 f |
|||
MP4// HF/6-31G* | 0.0 a -366.0 b -315.3 e -326.3 f |
|||||
MP4// MP2/6-31G* | 0.0 a | |||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 a -366.4 b -315.1 e -326.3 f |
||||
CCSD(T)// HF/6-31G* | 0.0 a -365.3 b -314.7 e -324.5 f |
|||||
CCSD// MP2FC/6-31G* | 0.0 a | |||||
CCSD(T)// MP2FC/6-31G* | 0.0 a |