Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) 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  C_{5}H_{8}O  110872  2HPyran, 3,4dihydro  
b  C_{5}H_{8}O  120923  Cyclopentanone  0.0  
c  C_{5}H_{8}O  765435  Methyl cyclopropyl ketone  
d  C_{5}H_{8}O  1487156  Furan, 2,3dihydro5methyl 
composite  G1  82.0 a 0.0 b 68.2 c 67.1 d 

G2MP2  82.8 a 0.0 b 66.6 c 68.9 d 

G2  83.5 a 0.0 b 66.6 c 69.3 d 

G3  82.0 a 0.0 b 68.0 c 68.1 d 

G3B3  NC NC NC 

G3MP2  NC NC 

G4  0.0 b 64.9 c 

CBSQ  0.0 b 66.1 c 
STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  Def2TZVPP  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

hartree fock  HF  68.0 a 0.0 b 164.2 c 51.1 d 
67.2 a 0.0 b 104.5 c 66.8 d 
67.2 a 0.0 b 104.5 c 66.8 d 
81.4 a 0.0 b 84.9 c 72.2 d 
92.2 a 0.0 b 76.8 c 82.8 d 
91.6 a 0.0 b 74.6 c 81.7 d 
89.8 a 0.0 b 74.1 c 80.3 d 
91.6 a 0.0 b 77.8 c 82.9 d 
89.7 a 0.0 b 73.6 c 80.4 d 
89.8 a 0.0 b 74.2 c 78.4 d 
NC NC 
88.2 a 0.0 b 77.8 c 79.9 d 
84.6 a 0.0 b 73.1 c 74.6 d 
90.0 a 0.0 b 73.7 c 80.9 d 
0.0 b 72.1 c 73.9 d 
90.7 a 0.0 b 79.0 c 81.6 d 
84.1 a 0.0 b 73.4 d 

density functional  LSDA  NC NC 
0.0 b 110.3 c 73.6 d 
NC NC 
NC NC 
0.0 b 78.3 c 62.7 d 
0.0 b 77.5 c 62.9 d 
0.0 b 76.8 c 64.6 d 
0.0 b 80.3 c 69.6 d 
0.0 b 75.6 c 67.2 d 
0.0 b 77.4 c 59.0 d 
0.0 b 78.1 c 
0.0 b 79.4 c 64.0 d 
0.0 b 73.8 c 60.1 d 
0.0 b 79.7 c 64.4 d 

BLYP  50.4 a 0.0 b 138.0 c 37.1 d 
68.7 a 0.0 b 94.2 c 65.6 d 
0.0 b 94.2 c 
74.1 a 0.0 b 71.8 c 62.7 d 
74.7 a 0.0 b 63.9 c 63.2 d 
74.9 a 0.0 b 63.3 c 63.6 d 
78.0 a 0.0 b 61.7 c 65.3 d 
0.0 b 64.1 c 
77.2 a 0.0 b 60.5 c 66.3 d 
72.1 a 0.0 b 62.6 c 60.2 d 
0.0 b 62.3 c 
73.5 a 0.0 b 64.8 c 64.8 d 
73.4 a 0.0 b 58.1 c 60.5 d 
NC NC 
NC NC 

B1B95  64.7 a 0.0 b 143.0 c 49.0 d 
67.4 a 0.0 b 100.0 c 67.6 d 
67.4 a 0.0 b 100.0 c 67.6 d 
73.0 a 0.0 b 77.3 c 62.2 d 
82.8 a 0.0 b 67.0 c 71.4 d 
47.8 a 0.0 b 67.0 c 35.8 d 
77.2 a 0.0 b 64.8 c 64.4 d 
77.3 a 0.0 b 67.9 c 66.8 d 
76.0 a 0.0 b 63.6 c 64.5 d 
74.1 a 0.0 b 64.8 c 60.3 d 
0.0 b 66.9 c 
76.0 a 0.0 b 66.1 c 64.7 d 
79.2 a 0.0 b 62.8 c 65.9 d 
84.0 a 0.0 b 68.0 c 71.6 d 
NC NC 

B3LYP  55.3 a 0.0 b 146.7 c 42.4 d 
70.2 a 0.0 b 100.0 c 69.1 d 
70.2 a 0.0 b 100.0 c 69.1 d 
77.2 a 0.0 b 78.3 c 67.2 d 
78.2 a 0.0 b 69.7 c 68.0 d 
78.2 a 0.0 b 68.8 c 68.0 d 
80.1 a 0.0 b 67.5 c 69.2 d 
80.7 a 0.0 b 70.1 c 71.8 d 
79.4 a 0.0 b 66.1 c 69.9 d 
75.3 a 0.0 b 67.9 c 64.4 d 
79.8 a 0.0 b 68.6 c 70.4 d 
76.1 a 0.0 b 65.0 c 65.0 d 
76.9 a 0.0 b 70.0 c 68.8 d 
75.1 a 0.0 b 64.0 c 63.8 d 
79.6 a 0.0 b 70.9 c 69.9 d 
75.3 a 0.0 b 63.7 d 
NC NC 

B3LYPultrafine  0.0 b 100.0 c 
78.3 a 0.0 b 69.7 c 68.1 d 
0.0 b 68.8 c 
0.0 b 67.5 c 
0.0 b 70.1 c 
0.0 b 68.3 c 
0.0 b 70.0 c 
0.0 b 64.0 c 
0.0 b 71.0 c 
75.3 a 0.0 b 63.8 d 

B3PW91  64.1 a 0.0 b 148.3 c 49.5 d 
77.9 a 0.0 b 105.4 c 77.6 d 
77.9 a 0.0 b 105.4 c 77.6 d 
84.2 a 0.0 b 81.8 c 73.8 d 
84.0 a 0.0 b 72.5 c 73.3 d 
84.0 a 0.0 b 71.3 c 73.1 d 
85.3 a 0.0 b 70.6 c 73.8 d 
85.8 a 0.0 b 73.5 c 76.6 d 
84.5 a 0.0 b 69.3 c 74.4 d 
81.2 a 0.0 b 70.7 c 68.9 d 
0.0 b 72.1 c 
82.9 a 0.0 b 72.4 c 73.2 d 
80.1 a 0.0 b 67.8 c 67.9 d 
NC NC 
NC NC 

mPW1PW91  64.8 a 0.0 b 151.6 c 51.0 d 
82.8 a 0.0 b 107.7 c 84.0 d 
77.3 a 0.0 b 108.0 c 78.7 d 
84.4 a 0.0 b 84.5 c 75.3 d 
89.7 a 0.0 b 74.7 c 80.2 d 
89.7 a 0.0 b 73.3 c 79.8 d 
90.8 a 0.0 b 72.8 c 80.4 d 
91.3 a 0.0 b 75.7 c 83.1 d 
84.9 a 0.0 b 71.4 c 75.6 d 
81.7 a 0.0 b 72.8 c 70.3 d 
0.0 b 74.4 c 
88.6 a 0.0 b 74.2 c 79.9 d 
80.5 a 0.0 b 70.0 c 69.1 d 
85.2 a 0.0 b 76.3 c 75.0 d 
NC NC 

M062X  0.0 b 147.6 c 
0.0 b 101.1 c 
62.9 a 0.0 b 101.1 c 68.8 d 
0.0 b 77.2 c 
73.2 a 0.0 b 63.2 c 68.3 d 
0.0 b 61.7 c 
0.0 b 60.6 c 
0.0 b 62.7 c 
0.0 b 58.5 c 
0.0 b 60.1 c 
0.0 b 61.6 c 
0.0 b 61.3 c 
0.0 b 56.0 c 
0.0 b 62.4 c 

PBEPBE  58.0 a 0.0 b 142.3 c 45.3 d 
76.1 a 0.0 b 102.2 c 76.1 d 
76.1 a 0.0 b 102.2 c 76.4 d 
82.1 a 0.0 b 77.9 c 72.5 d 
80.8 a 0.0 b 68.5 c 70.7 d 
80.9 a 0.0 b 67.6 c 70.7 d 
83.8 a 0.0 b 66.6 c 72.4 d 
83.8 a 0.0 b 69.4 c 74.9 d 
82.5 a 0.0 b 65.3 c 72.8 d 
78.1 a 0.0 b 67.1 c 66.6 d 
NC NC 
0.0 b 68.1 c 
79.6 a 0.0 b 64.5 c 67.6 d 
79.8 a 0.0 b 68.6 c 71.1 d 
78.5 a 0.0 b 63.9 c 66.5 d 
82.8 a 0.0 b 69.7 c 71.9 d 
NC NC 

PBEPBEultrafine  0.0 b 102.1 c 
80.9 a 0.0 b 68.5 c 70.8 d 
0.0 b 67.5 c 
0.0 b 66.6 c 
0.0 b 69.4 c 
0.0 b 68.1 c 
0.0 b 68.6 c 
0.0 b 63.9 c 
0.0 b 69.7 c 

PBE1PBE  0.0 b 152.2 c 
0.0 b 108.5 c 
0.0 b 108.5 c 
0.0 b 85.1 c 
85.0 a 0.0 b 75.0 c 75.9 d 
0.0 b 75.0 c 
0.0 b 72.9 c 
0.0 b 76.0 c 
0.0 b 71.6 c 
0.0 b 73.0 c 
0.0 b 74.8 c 
0.0 b 74.2 c 
0.0 b 70.4 c 
0.0 b 76.3 c 

HSEh1PBE  0.0 b 151.4 c 
76.8 a 0.0 b 106.7 c 78.9 d 
0.0 b 106.7 c 
0.0 b 83.5 c 
83.9 a 0.0 b 73.4 c 75.3 d 
0.0 b 72.0 c 
85.1 a 0.0 b 71.2 c 75.6 d 
0.0 b 74.2 c 
0.0 b 69.9 c 
0.0 b 71.3 c 
0.0 b 72.9 c 
0.0 b 72.7 c 
79.9 a 0.0 b 68.4 c 69.6 d 
0.0 b 74.6 c 

TPSSh  0.0 b 98.5 c 
0.0 b 98.5 c 
0.0 b 74.2 c 
77.0 a 0.0 b 64.8 c 65.6 d 
0.0 b 63.8 c 
78.1 a 0.0 b 63.1 c 66.0 d 
0.0 b 65.4 c 
NC NC 
0.0 b 71.0 c 
0.0 b 64.3 c 
73.1 a 0.0 b 60.7 c 60.0 d 
0.0 b 66.2 c 

wB97XD  83.2 a 0.0 b 108.2 c 85.9 d 
87.3 a 0.0 b 76.7 c 80.4 d 
88.2 a 0.0 b 74.1 c 80.7 d 
87.7 a 0.0 b 73.3 c 81.4 d 
89.1 a 0.0 b 75.5 c 82.5 d 
88.2 a 0.0 b 74.1 c 80.7 d 
83.7 a 0.0 b 75.0 d 
84.1 a 0.0 b 71.5 c 75.2 d 

B97D3  74.5 a 0.0 b 101.2 c 76.9 d 
79.6 a 0.0 b 66.7 c 72.9 d 
81.5 a 0.0 b 65.0 c 74.0 d 
81.0 a 0.0 b 63.9 c 74.8 d 
78.3 a 0.0 b 62.2 c 70.2 d 
76.8 a 0.0 b 61.6 c 68.5 d 
77.3 a 0.0 b 62.4 c 68.7 d 

STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  Def2TZVPP  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  
Moller Plesset perturbation  MP2  97.8 a 0.0 b 153.8 c 79.3 d 
87.9 a 0.0 b 103.7 c 84.3 d 
87.9 a 0.0 b 103.7 c 84.3 d 
97.8 a 0.0 b 82.2 c 84.2 d 
92.4 a 0.0 b 71.1 c 82.6 d 
91.5 a 0.0 b 71.2 c 82.4 d 
0.0 b 67.7 c 
97.4 a 0.0 b 73.4 c 88.7 d 
94.7 a 0.0 b 71.9 c 86.7 d 
88.2 a 0.0 b 72.8 c 79.1 d 
88.1 a 0.0 b 70.6 c 80.4 d 
83.4 a 0.0 b 70.7 c 74.4 d 
94.2 a 0.0 b 74.4 c 87.6 d 
83.0 a 0.0 b 69.9 c 73.9 d 
0.0 b 75.3 c 

MP2=FULL  0.0 b 153.8 c 
0.0 b 103.6 c 
0.0 b 103.6 c 
0.0 b 82.1 c 
92.2 a 0.0 b 71.1 c 82.6 d 
0.0 b 71.1 c 
0.0 b 67.6 c 
97.5 a 0.0 b 73.3 c 88.9 d 
94.9 a 0.0 b 71.7 c 87.0 d 
0.0 b 78.2 c 
0.0 b 70.3 c 
0.0 b 74.0 c 
0.0 b 68.7 c 
0.0 b 75.1 c 

MP3  83.2 a 0.0 b 74.9 c 75.2 d 
0.0 b 71.9 c 
0.0 b 74.5 c 
0.0 b 77.4 c 
0.0 b 74.2 c 

MP3=FULL  83.0 a 0.0 b 74.9 c 75.1 d 
79.5 a 0.0 b 71.8 c 71.8 d 
0.0 b 79.3 c 
0.0 b 77.0 c 
0.0 b 72.8 c 

MP4  0.0 b 105.8 c 
0.0 b 74.2 c 
0.0 b 75.4 c 
0.0 b 73.4 c 
0.0 b 77.5 c 
0.0 b 78.4 c 

MP4=FULL  0.0 b 105.8 c 
0.0 b 74.4 c 

B2PLYP  0.0 b 151.9 c 
0.0 b 102.2 c 
0.0 b 102.2 c 
0.0 b 80.9 c 
84.1 a 0.0 b 71.8 c 74.7 d 
0.0 b 70.9 c 
0.0 b 69.0 c 
0.0 b 72.8 c 
0.0 b 69.4 c 
0.0 b 70.8 c 
0.0 b 70.4 c 
0.0 b 72.6 c 
78.4 a 0.0 b 67.3 c 68.4 d 
0.0 b 73.6 c 

B2PLYP=FULL  0.0 b 151.9 c 
0.0 b 102.2 c 
0.0 b 102.2 c 
0.0 b 80.9 c 
0.0 b 71.8 c 
0.0 b 70.9 c 
0.0 b 68.9 c 
0.0 b 72.8 c 
0.0 b 69.4 c 
0.0 b 72.2 c 
0.0 b 70.4 c 
0.0 b 72.5 c 
0.0 b 66.9 c 
0.0 b 73.6 c 

B2PLYP=FULLultrafine  NC NC 

Configuration interaction  CID  0.0 b 106.3 c 
0.0 b 106.3 c 
0.0 b 85.6 c 
0.0 b 76.4 c 
0.0 b 78.9 c 

CISD  0.0 b 106.1 c 
0.0 b 106.1 c 
0.0 b 85.4 c 
0.0 b 76.4 c 
0.0 b 79.0 c 

STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  Def2TZVPP  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  
Quadratic configuration interaction  QCISD  75.4 a 0.0 b 106.2 c 
0.0 b 106.2 c 
0.0 b 84.8 c 
0.0 b 75.7 c 
0.0 b 75.2 c 
0.0 b 72.6 c 
0.0 b 78.7 c 
0.0 b 76.7 c 
0.0 b 77.5 c 
0.0 b 75.8 c 
0.0 b 78.1 c 
0.0 b 80.4 c 

QCISD(T)  0.0 b 74.8 c 
0.0 b 74.3 c 
0.0 b 77.8 c 

QCISD(T)=FULL  0.0 b 71.1 c 

Coupled Cluster  CCD  0.0 b 107.4 c 
0.0 b 107.4 c 
0.0 b 85.9 c 
0.0 b 75.8 c 
0.0 b 75.7 c 
0.0 b 72.9 c 
0.0 b 78.4 c 
0.0 b 76.6 c 
0.0 b 77.5 c 
0.0 b 75.7 c 
0.0 b 78.2 c 
0.0 b 80.2 c 

CCSD  0.0 b 75.8 c 
0.0 b 75.9 c 
0.0 b 78.2 c 
0.0 b 80.5 c 

CCSD=FULL  0.0 b 75.8 c 
0.0 b 75.9 c 
0.0 b 77.8 c 
0.0 b 80.3 c 

CCSD(T)  0.0 b 74.7 c 
0.0 b 74.3 c 
0.0 b 77.8 c 

CCSD(T)=FULL  0.0 b 74.7 c 
0.0 b 77.2 c 

STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  Def2TZVPP  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z 
daugccpVDZ  daugccpVTZ  daugccpVQZ  Sadlej_pVTZ  CEP31G  CEP31G*  CEP121G  CEP121G*  LANL2DZ  SDD  

hartree fock  HF  87.1 a 0.0 b 89.5 c 76.1 d 
99.9 a 0.0 b 84.8 c 90.6 d 
81.9 a 0.0 b 90.0 c 69.9 d 
93.1 a 0.0 b 83.2 c 82.7 d 
80.9 a 0.0 b 90.8 c 69.8 d 
81.4 a 0.0 b 91.3 c 70.3 d 

density functional  B1B95  NC NC 
NC NC 

B3LYP  82.0 a 0.0 b 81.9 c 69.8 d 
87.0 a 0.0 b 76.7 c 76.1 d 
75.1 a 0.0 b 81.9 c 62.5 d 
80.4 a 0.0 b 75.4 c 69.1 d 
77.0 a 0.0 b 82.6 c 64.1 d 
77.3 a 0.0 b 82.5 c 64.3 d 

Moller Plesset perturbation  MP2  100.6 a 0.0 b 80.6 c 85.2 d 
103.1 a 0.0 b 76.3 c 90.9 d 
91.6 a 0.0 b 76.6 c 77.5 d 
93.4 a 0.0 b 72.5 c 82.0 d 
93.9 a 0.0 b 81.4 c 80.4 d 
94.4 a 0.0 b 81.7 c 80.8 d 
ccpVDZ  ccpVTZ  ccpV(T+d)Z  

Moller Plesset perturbation  MP2FC// HF/631G*  NC NC 
NC NC 
NC NC 
MP2FC// B3LYP/631G*  NC NC 