Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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  CH_{2}CHCHO  107028  Acrolein  3.0  
b  C_{3}H_{4}O  107197  2Propyn1ol  
c  C_{3}H_{4}O  5009278  Cyclopropanone  
d  C_{3}H_{4}O  6004440  Methylketene  0.0  
e  C_{3}H_{4}O  9000071  allenol 
composite  G1  NC NC 

G2MP2  NC NC 

G2  NC NC 

G3  NC NC 

G3B3  0.1 a 119.1 b 86.2 c 0.0 d 

G3MP2  0.8 a 123.6 b 89.3 c 0.0 d 101.1 e 

G4  1.4 a 118.5 b 0.0 d 

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

hartree fock  HF  NC NC NC 
14.2 a 130.2 b 109.9 c 0.0 d 112.0 e 
NC NC NC 
NC NC NC 
6.5 a 148.4 b 87.9 c 0.0 d 133.2 e 
NC NC NC 
13.6 a 123.4 b 87.0 c 0.0 d 110.3 e 
NC NC NC 
NC NC NC 
NC NC NC 
5.0 a 128.3 b 95.6 c 0.0 d 117.1 e 
8.1 a 121.7 b 93.9 c 0.0 d 112.8 e 
NC NC NC 
NC NC NC 
NC NC NC 
NC NC NC 

density functional  LSDA  42.4 a 212.6 b 46.6 c 0.0 d 143.2 e 
36.9 a 196.3 b 82.0 c 0.0 d 126.9 e 
36.9 a 196.3 b 82.0 c 0.0 d 126.9 e 
3.8 a 161.1 b 64.7 c 0.0 d 98.8 e 
15.8 a 177.3 b 61.3 c 0.0 d 114.8 e 
15.9 a 166.9 b 61.1 c 0.0 d 104.7 e 
9.0 a 148.1 b 58.8 c 0.0 d 93.9 e 
23.7 a 177.1 b 72.2 c 0.0 d 121.5 e 
22.6 a 160.7 b 70.6 c 0.0 d 105.6 e 
24.5 a 167.0 b 65.3 c 0.0 d 107.7 e 
19.0 a 169.1 b 65.6 c 0.0 d 105.9 e 
19.0 a 150.8 b 68.6 c 0.0 d 98.1 e 
11.3 a 144.8 b 61.5 c 0.0 d 93.0 e 
19.0 a 150.8 b 68.6 c 0.0 d 98.1 e 

SVWN  36.9 a 196.3 b 82.0 c 0.0 d 127.0 e 
15.8 a 177.3 b 61.3 c 0.0 d 114.8 e 
9.0 a 148.1 b 58.7 c 0.0 d 93.9 e 
16.2 a 149.6 b 67.8 c 0.0 d 98.6 e 

BLYP  NC NC NC 
NC NC NC 
NC NC NC 
NC NC NC 
4.6 a 172.4 b 90.8 c 0.0 d 119.9 e 
NC NC NC 
NC NC NC 
NC NC NC 
NC NC NC 
NC NC NC 
NC NC NC 
NC NC NC 
NC NC NC 

B1B95  30.8 a 180.1 b 48.2 c 0.0 d 
29.1 a 177.4 b 89.8 c 0.0 d 
29.1 a 177.4 b 89.8 c 0.0 d 
3.4 a 144.8 b 72.8 c 0.0 d 
10.6 a 159.3 b 69.8 c 0.0 d 
4.5 a 143.9 b 68.4 c 0.0 d 103.7 e 
16.5 a 169.9 b 62.5 c 0.0 d 
15.5 a 153.8 b 77.9 c 0.0 d 
19.1 a 159.3 b 74.8 c 0.0 d 
13.5 a 162.1 b 75.1 c 0.0 d 
13.2 a 145.3 b 76.6 c 0.0 d 
6.7 a 140.7 b 70.4 c 0.0 d 
11.6 a 140.2 b 75.7 c 0.0 d 
13.2 a 145.3 b 76.6 c 0.0 d 

B3LYP  NC NC NC 
176.8 b 103.8 c 0.0 d 127.9 e 
NC NC NC 
NC NC NC 
3.8 a 166.8 b 84.8 c 0.0 d 121.6 e 
NC NC NC 
3.4 a 138.6 b 82.8 c 0.0 d 99.9 e 
NC NC NC 
NC NC NC 
12.6 a 156.6 b 90.1 c 0.0 d 113.8 e 
3.4 a 139.4 b 91.9 c 0.0 d 103.9 e 
NC NC 
NC NC NC 
NC NC NC 
4.7 a 135.6 b 92.0 c 0.0 d 100.8 e 
NC NC NC 

B3LYPultrafine  NC NC 
6.5 a 93.1 c 0.0 d 
4.6 a 135.6 b 92.0 c 0.0 d 100.7 e 

B3PW91  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 NC NC 

mPW1PW91  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 

M062X  7.8 a 150.9 b 72.0 c 0.0 d 118.4 e 
8.0 a 151.1 b 72.1 c 0.0 d 118.6 e 
NC NC 
NC NC 
NC NC 

PBEPBE  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 
NC NC NC 

PBEPBEultrafine  12.1 a 74.3 c 0.0 d 

PBE1PBE  10.3 a 172.3 b 69.1 c 0.0 d 126.0 e 

HSEh1PBE  29.5 a 180.4 b 90.1 c 0.0 d 290.3 e 
9.8 a 172.1 b 70.5 c 0.0 d 
3.2 a 145.1 b 68.5 c 0.0 d 266.1 e 
12.2 a 147.2 b 77.8 c 0.0 d 269.3 e 

TPSSh  7.5 a 176.6 b 74.5 c 0.0 d 127.9 e 
0.8 a 150.0 b 72.3 c 0.0 d 107.6 e 
15.4 a 166.0 b 79.4 c 0.0 d 120.4 e 
9.3 a 151.6 b 81.2 c 0.0 d 111.0 e 

wB97XD  28.0 a 175.6 b 91.7 c 0.0 d 131.7 e 
8.0 a 168.1 b 74.9 c 0.0 d 128.2 e 
1.4 a 141.7 b 73.4 c 0.0 d 107.4 e 
13.0 a 151.4 b 83.6 c 0.0 d 117.7 e 
6.7 a 143.4 b 81.0 c 0.0 d 110.8 e 
1.4 a 141.7 b 73.4 c 0.0 d 107.4 e 
11.5 a 145.5 b 83.6 c 0.0 d 113.2 e 
9.9 a 140.8 b 82.7 c 0.0 d 110.4 e 

B97D3  26.4 a 190.2 b 106.1 c 0.0 d 131.5 e 
6.0 a 177.2 b 85.2 c 0.0 d 123.9 e 
11.1 a 160.9 b 92.6 c 0.0 d 113.6 e 
6.9 a 145.9 b 90.6 c 0.0 d 103.4 e 

STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  
Moller Plesset perturbation  MP2  NC NC NC 
25.8 a 147.6 b 116.9 c 0.0 d 147.2 e 
NC NC NC 
NC NC NC 
2.7 a 144.2 b 79.1 c 0.0 d 135.8 e 
NC NC NC 
11.7 a 152.1 b 87.9 c 0.0 d 145.8 e 
NC NC NC 
NC NC NC 
3.2 a 120.7 b 87.4 c 0.0 d 120.6 e 
NC NC NC 
7.9 a 123.3 b 86.2 c 0.0 d 
NC NC NC 
6.1 a 117.1 b 85.3 c 0.0 d 
NC NC 

MP2=FULL  NC NC NC 
NC NC NC 
NC NC 
NC NC 
3.9 a 145.1 b 79.4 c 0.0 d 136.4 e 
NC NC NC 
NC NC NC 
NC NC NC 
NC NC NC 
NC NC NC 
NC NC NC 
9.2 a 125.3 b 86.0 c 0.0 d 
NC NC 

MP3=FULL  7.1 a 137.3 b 73.7 c 0.0 d 114.7 e 
13.2 a 117.5 b 73.8 c 0.0 d 97.7 e 

MP4  NC NC 

B2PLYP  3.2 a 158.9 b 84.6 c 0.0 d 129.0 e 
NC NC 
6.1 a 135.2 b 92.3 c 0.0 d 110.6 e 
NC NC 

B2PLYP=FULLultrafine  1.6 a 155.5 b 83.5 c 0.0 d 124.1 e 

Configuration interaction  CID  NC NC 
NC NC NC 

CISD  NC NC 
NC NC NC 

STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  
Quadratic configuration interaction  QCISD  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 

Coupled Cluster  CCD  NC NC 
NC NC 
NC NC 
8.1 a 135.0 b 74.6 c 0.0 d 115.5 e 
NC NC 
NC NC 
NC NC 
NC NC 
NC NC 

CCSD  NC NC 
NC NC 

CCSD=FULL  NC NC 
NC NC 
NC NC 

CCSD(T)  NC NC 

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

hartree fock  HF  90044.5 a 89929.4 c 89914.8 e 
90276.4 a 90181.5 c 90114.7 e 
90069.8 a 89952.8 c 89962.0 e 
90312.0 a 90210.6 c 90175.1 e 
NC NC NC 
NC NC NC 
density functional  B1B95  13.5 a 142.4 b 53.2 c 0.0 d 99.6 e 
1.2 a 174.0 b 51.5 c 0.0 d 127.8 e 

B3LYP  92348.7 a 92255.4 c 92229.3 e 
92493.0 a 92413.9 c 92358.8 e 
92378.8 a 92277.7 c 92275.1 e 
92533.5 a 92445.5 c 92418.5 e 
NC NC NC 
NC NC NC 

Moller Plesset perturbation  MP2  90959.0 a 90853.7 c 90821.1 e 
91652.7 a 91578.5 c 91500.5 e 
91091.4 a 90979.2 c 90968.1 e 
91784.4 a 91702.0 c 91652.9 e 
NC NC 
NC NC NC 
6311+G(3df,2p)  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

Moller Plesset perturbation  MP2FC// HF/631G*  9.9 a 126.6 b 0.0 d 117.3 e 
10.7 a 128.7 b 0.0 d 117.4 e 
10.7 a 128.7 b 87.3 c 0.0 d 117.4 e 

MP2FC// B3LYP/631G*  84.9 c 0.0 d 116.2 e 
10.7 a 147.6 b 0.0 d 133.3 e 
8.2 a 123.4 b 0.0 d 116.6 e 
8.2 a 123.4 b 86.5 c 0.0 d 116.6 e 

MP2FC// MP2FC/631G*  6.9 a 86.8 c 0.0 d 115.1 e 
1.2 a 0.0 d 
5.4 a 86.3 c 0.0 d 111.0 e 
6.9 a 86.8 c 0.0 d 115.1 e 

MP4// HF/631G*  7.4 a 134.6 b 0.0 d 117.2 e 
8.1 a 136.2 b 0.0 d 116.6 e 
8.1 a 136.2 b 89.8 c 0.0 d 116.6 e 

MP4// B3LYP/631G*  8.6 a 157.9 b 0.0 d 133.6 e 
6.4 a 132.6 b 0.0 d 116.8 e 
6.4 a 132.6 b 89.4 c 0.0 d 116.8 e 

MP4// MP2/631G*  5.4 a 0.0 d 115.6 e 
5.4 a 90.1 c 0.0 d 115.6 e 

Coupled Cluster  CCSD// B3LYP/631G*  82.0 c 0.0 d 105.0 e 

CCSD(T)// B3LYP/631G*  0.0 d 105.4 e 

CCSD(T)//B3LYP/631G(2df,p)  NC NC 
NC NC 

CCSD// MP2FC/631G*  10.2 a 83.2 c 0.0 d 
3.9 a 83.3 c 0.0 d 98.8 e 

CCSD(T)// MP2FC/631G*  9.8 a 85.2 c 0.0 d 
3.4 a 85.2 c 0.0 d 99.1 e 