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  C_{4}H_{4}  157391  Tetrahedrane  
b  C_{2}H_{3}CCH  689974  1Buten3yne  
c  C_{4}H_{4}  1120532  cyclobutadiene  
d  H_{2}CCCCH_{2}  2873509  Butatriene 
composite  G1  NC NC NC 

G2MP2  NC NC NC 

G3  0.0 a 107.2 c 

G3B3  0.0 a 253.2 b 107.4 c 223.0 d 

CBSQ  0.0 a 104.3 c 
STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  ccpVDZ  ccpVTZ  ccpVQZ  augccpVDZ  augccpVTZ  augccpVQZ  ccpV(T+d)Z  daugccpVTZ  

hartree fock  HF  0.0 a 260.4 b 105.8 c 179.2 d 
0.0 a 388.3 b 166.7 c 346.4 d 
0.0 a 388.3 b 166.7 c 346.4 d 
0.0 a 386.3 b 176.4 c 345.9 d 
0.0 a 285.3 b 109.5 c 241.9 d 
0.0 a 281.2 b 106.5 c 237.7 d 
0.0 a 286.1 b 110.4 c 241.3 d 
0.0 a 297.9 b 117.4 c 253.2 d 
0.0 a 292.5 b 111.9 c 246.0 d 
0.0 a 282.7 b 105.3 c 240.7 d 
0.0 a 289.4 b 244.4 d 
0.0 a 300.9 b 115.6 c 254.6 d 
0.0 a 285.5 b 113.1 c 242.1 d 
0.0 a 292.3 b 111.7 c 247.0 d 
0.0 a 111.9 c 
0.0 a 287.2 b 116.2 c 243.4 d 
0.0 a 292.5 b 112.8 c 247.3 d 
0.0 a 112.5 c 
NC NC 
0.0 a 292.4 b 112.5 c 247.2 d 
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 
NC NC 

BLYP  0.0 a 253.7 b 137.1 c 239.1 d 
0.0 a 348.8 b 167.5 c 346.0 d 
0.0 a 348.8 b 167.5 c 346.0 d 
0.0 a 340.2 b 162.8 c 340.2 d 
0.0 a 266.0 b 109.9 c 268.5 d 
0.0 a 263.0 b 107.9 c 264.8 d 
0.0 a 266.9 b 109.0 c 265.8 d 
0.0 a 283.7 b 116.1 c 282.4 d 
0.0 a 278.6 b 111.7 c 275.4 d 
0.0 a 267.3 b 104.2 c 269.2 d 
0.0 a 113.2 c 
0.0 a 264.9 b 110.9 c 263.3 d 
0.0 a 279.8 b 110.6 c 276.9 d 
0.0 a 267.1 b 263.5 d 
NC NC 

B1B95  0.0 a 189.0 b 82.7 c 161.0 d 
0.0 a 288.2 b 115.4 c 275.7 d 
0.0 a 288.2 b 115.4 c 
0.0 a 280.4 b 114.3 c 271.0 d 
0.0 a 181.4 b 49.1 c 172.7 d 
0.0 a 203.7 b 49.1 c 195.8 d 
0.0 a 186.5 b 47.5 c 176.4 d 
0.0 a 202.5 b 55.7 c 191.9 d 
0.0 a 196.7 b 50.6 c 184.5 d 
0.0 a 184.2 b 43.2 c 176.2 d 
0.0 a 52.5 c 
0.0 a 184.5 b 50.6 c 174.5 d 
0.0 a 189.4 b 48.8 c 
0.0 a 181.3 b 51.4 c 
0.0 a 188.9 b 48.9 c 

B3LYP  0.0 a 240.6 b 122.8 c 213.1 d 
0.0 a 341.5 b 157.5 c 330.4 d 
0.0 a 341.5 b 157.5 c 330.4 d 
0.0 a 333.3 b 155.9 c 324.8 d 
0.0 a 251.6 b 98.3 c 245.0 d 
0.0 a 248.4 b 96.1 c 241.1 d 
0.0 a 252.3 b 97.7 c 242.6 d 
0.0 a 268.9 b 104.9 c 258.8 d 
0.0 a 263.6 b 100.1 c 251.7 d 
0.0 a 252.3 b 92.4 c 245.4 d 
0.0 a 261.1 b 249.6 d 
0.0 a 268.8 b 102.0 c 257.0 d 
0.0 a 250.8 b 99.8 c 240.8 d 
0.0 a 264.3 b 98.9 c 252.8 d 
0.0 a 98.1 c 
0.0 a 253.5 b 100.5 c 243.2 d 
0.0 a 263.8 b 99.1 c 251.9 d 
0.0 a 98.5 c 

B3LYPultrafine  0.0 a 251.6 b 98.4 c 245.1 d 
0.0 a 242.7 d 
0.0 a 99.9 c 
0.0 a 99.0 c 252.8 d 
0.0 a 100.6 c 
0.0 a 263.9 b 99.1 c 252.0 d 

B3PW91  0.0 a 209.1 b 101.0 c 
0.0 a 301.0 b 131.3 c 290.0 d 
0.0 a 301.0 b 131.3 c 290.0 d 
0.0 a 293.7 b 130.2 c 285.6 d 
0.0 a 207.4 b 69.4 c 201.4 d 
0.0 a 203.9 b 66.9 c 197.3 d 
0.0 a 206.4 b 68.0 c 197.6 d 
0.0 a 221.7 b 75.4 c 212.5 d 
0.0 a 216.2 b 70.4 c 205.3 d 
0.0 a 206.8 b 64.5 c 200.0 d 
0.0 a 72.7 c 
0.0 a 205.4 b 70.9 c 196.6 d 
0.0 a 216.3 b 69.3 c 205.9 d 
0.0 a 207.7 b 198.3 d 
0.0 a 215.7 b 
NC NC 

mPW1PW91  0.0 a 202.8 b 172.9 d 
0.0 a 291.5 b 278.3 d 
0.0 a 295.2 b 282.0 d 
0.0 a 288.8 b 278.5 d 
0.0 a 196.9 b 188.5 d 
0.0 a 193.3 b 184.3 d 
0.0 a 196.2 b 184.9 d 
0.0 a 211.0 b 199.6 d 
0.0 a 209.1 b 195.9 d 
0.0 a 199.7 b 190.5 d 
0.0 a 195.0 b 183.9 d 
0.0 a 205.8 b 193.1 d 
0.0 a 201.1 b 189.4 d 
NC NC 

M062X  0.0 a 75.8 c 
0.0 a 119.2 c 
0.0 a 295.7 b 119.3 c 268.5 d 
0.0 a 114.6 c 
0.0 a 186.9 b 41.9 c 164.8 d 
0.0 a 38.9 c 
0.0 a 39.8 c 
0.0 a 48.7 c 
0.0 a 42.8 c 
0.0 a 184.9 b 34.6 c 
0.0 a 45.9 c 
0.0 a 43.5 c 
0.0 a 195.2 b 41.5 c 
0.0 a 43.8 c 
0.0 a 195.1 b 41.7 c 

PBEPBE  0.0 a 203.3 b 102.5 c 189.8 d 
0.0 a 289.0 b 128.8 c 286.4 d 
0.0 a 289.0 b 128.8 c 286.4 d 
0.0 a 282.4 b 125.2 c 283.0 d 
0.0 a 199.9 b 66.6 c 203.2 d 
0.0 a 196.6 b 64.2 c 199.0 d 
0.0 a 199.4 b 64.9 c 199.1 d 
0.0 a 214.1 b 72.1 c 213.9 d 
0.0 a 208.7 b 67.4 c 206.7 d 
0.0 a 198.6 b 61.3 c 200.7 d 
0.0 a 69.3 c 
0.0 a 197.4 b 67.3 c 197.2 d 
0.0 a 209.0 b 66.2 c 207.2 d 
0.0 a 199.7 b 67.7 c 199.2 d 
0.0 a 208.1 b 66.0 c 205.9 d 
NC NC 

PBEPBEultrafine  0.0 a 199.9 b 66.6 c 203.2 d 
0.0 a 67.2 c 
0.0 a 66.2 c 
0.0 a 67.6 c 
0.0 a 66.0 c 

PBE1PBE  0.0 a 90.2 c 
0.0 a 121.8 c 
0.0 a 121.8 c 
0.0 a 122.0 c 
0.0 a 190.3 b 58.4 c 182.0 d 
0.0 a 58.4 c 
0.0 a 57.0 c 
0.0 a 64.4 c 
0.0 a 59.3 c 
0.0 a 53.2 c 
0.0 a 61.8 c 
0.0 a 59.8 c 
0.0 a 58.2 c 
0.0 a 60.9 c 
0.0 a 58.3 c 

HSEh1PBE  0.0 a 91.1 c 
0.0 a 291.2 b 122.6 c 279.1 d 
0.0 a 122.6 c 
0.0 a 122.8 c 
0.0 a 193.6 b 58.6 c 186.1 d 
0.0 a 56.0 c 
0.0 a 192.9 b 182.6 d 
0.0 a 64.7 c 
0.0 a 59.6 c 
0.0 a 53.2 c 
0.0 a 62.0 c 
0.0 a 60.0 c 
0.0 a 202.2 b 58.3 c 190.4 d 
0.0 a 61.1 c 
0.0 a 58.3 c 

TPSSh  0.0 a 203.0 b 67.1 c 198.9 d 
0.0 a 201.9 b 65.5 c 194.9 d 
0.0 a 203.0 b 62.9 c 198.3 d 
0.0 a 212.4 b 67.4 c 204.2 d 

wB97XD  0.0 a 309.5 b 139.2 c 286.5 d 
0.0 a 221.3 b 86.7 c 203.2 d 
0.0 a 221.6 b 85.9 c 200.7 d 
0.0 a 231.5 b 88.3 c 208.4 d 
0.0 a 236.3 b 89.3 c 213.8 d 
0.0 a 225.1 b 89.4 c 204.3 d 
0.0 a 231.5 b 87.1 c 208.9 d 
0.0 a 231.3 b 87.3 c 208.4 d 

B97D3  0.0 a 334.5 b 156.6 c 328.6 d 
0.0 a 236.3 b 84.3 c 235.7 d 
0.0 a 235.6 b 82.8 c 231.6 d 
0.0 a 244.3 b 84.9 c 238.9 d 
0.0 a 240.2 b 79.2 c 235.0 d 
0.0 a 252.5 b 88.8 c 247.2 d 
0.0 a 244.8 b 82.5 c 239.9 d 
0.0 a 244.0 b 82.3 c 238.8 d 

STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  ccpVDZ  ccpVTZ  ccpVQZ  augccpVDZ  augccpVTZ  augccpVQZ  ccpV(T+d)Z  daugccpVTZ  
Moller Plesset perturbation  MP2  0.0 a 356.1 b 178.0 c 243.2 d 
0.0 a 422.1 b 202.2 c 361.4 d 
0.0 a 422.1 b 202.2 c 361.4 d 
0.0 a 207.6 c 354.8 d 
0.0 a 255.6 b 98.7 c 205.7 d 
0.0 a 252.4 b 98.3 c 203.8 d 
0.0 a 98.8 c 
0.0 a 255.7 b 98.3 c 206.0 d 
0.0 a 251.2 b 95.9 c 201.8 d 
0.0 a 230.8 b 76.0 c 186.1 d 
0.0 a 215.8 d 
0.0 a 249.7 b 100.2 c 202.2 d 
0.0 a 238.6 b 83.1 c 192.4 d 
0.0 a 80.6 c 
0.0 a 245.7 b 94.7 c 198.3 d 
0.0 a 236.1 b 81.9 c 
0.0 a 80.7 c 
NC NC 

MP2=FULL  0.0 a 177.4 c 
0.0 a 421.3 b 201.3 c 360.6 d 
0.0 a 421.3 b 201.3 c 360.6 d 
0.0 a 416.6 b 206.7 c 354.1 d 
0.0 a 253.1 b 95.7 c 204.0 d 
0.0 a 249.9 b 95.2 c 202.0 d 
0.0 a 251.6 b 95.8 c 202.7 d 
0.0 a 252.3 b 94.9 c 203.1 d 
0.0 a 247.3 b 92.0 c 198.3 d 
0.0 a 219.2 b 64.7 c 
0.0 a 247.9 b 97.7 c 200.9 d 
0.0 a 230.4 b 74.2 c 186.0 d 
0.0 a 75.1 c 
0.0 a 90.7 c 
0.0 a 227.4 b 71.8 c 
0.0 a 74.1 c 
NC NC 

MP3  0.0 a 253.7 b 110.5 c 217.1 d 

MP3=FULL  0.0 a 251.6 b 107.7 c 215.6 d 
0.0 a 253.0 b 109.7 c 216.3 d 

MP4  0.0 a 212.4 c 371.3 d 
0.0 a 121.5 c 233.8 d 
0.0 a 119.0 c 
0.0 a 123.6 c 
0.0 a 107.2 c 
0.0 a 117.5 c 

MP4=FULL  0.0 a 211.6 c 
0.0 a 118.7 c 
0.0 a 121.4 c 
0.0 a 98.4 c 
0.0 a 112.8 c 

B2PLYP  0.0 a 260.2 b 236.6 d 
0.0 a 252.4 b 
0.0 a 262.7 b 237.3 d 
0.0 a 261.6 b 

Configuration interaction  CID  0.0 a 188.0 c 
0.0 a 394.0 b 188.0 c 349.6 d 
0.0 a 388.2 b 194.7 c 346.0 d 
0.0 a 252.5 b 99.1 c 211.8 d 
0.0 a 258.2 b 101.7 c 216.5 d 

CISD  0.0 a 189.1 c 
0.0 a 395.2 b 189.1 c 351.5 d 
0.0 a 389.8 b 195.7 c 348.2 d 
0.0 a 254.8 b 100.8 c 214.5 d 
0.0 a 260.2 b 103.4 c 218.8 d 

STO3G  321G  321G*  631G  631G*  631G**  631+G**  6311G*  6311G**  631G(2df,p)  6311+G(3df,2p)  TZVP  ccpVDZ  ccpVTZ  ccpVQZ  augccpVDZ  augccpVTZ  augccpVQZ  ccpV(T+d)Z  daugccpVTZ  
Quadratic configuration interaction  QCISD  0.0 a 411.4 b 216.5 c 371.5 d 
0.0 a 411.4 b 216.5 c 371.5 d 
0.0 a 407.1 b 223.1 c 369.1 d 
0.0 a 267.5 b 122.0 c 230.9 d 
0.0 a 265.0 b 122.1 c 229.3 d 
0.0 a 122.4 c 
0.0 a 269.4 b 122.0 c 231.7 d 
0.0 a 120.0 c 
0.0 a 248.8 b 103.3 c 
0.0 a 263.6 b 125.0 c 228.6 d 
0.0 a 256.9 b 109.3 c 
0.0 a 119.8 c 
NC NC 

QCISD(T)  0.0 a 131.0 c 
0.0 a 133.2 c 
0.0 a 115.6 c 
0.0 a 126.3 c 
0.0 a 113.5 c 

Coupled Cluster  CCD  0.0 a 408.2 b 213.0 c 365.9 d 
0.0 a 408.2 b 213.0 c 365.9 d 
0.0 a 402.6 b 219.2 c 
0.0 a 260.9 b 116.5 c 222.4 d 
0.0 a 258.3 b 116.6 c 220.8 d 
0.0 a 116.8 c 
0.0 a 263.3 b 116.5 c 223.8 d 
0.0 a 114.6 c 
0.0 a 257.7 b 119.6 c 221.4 d 
0.0 a 103.8 c 
0.0 a 115.0 c 

CCSD  0.0 a 265.4 b 120.8 c 
0.0 a 247.2 b 
0.0 a 124.1 c 
0.0 a 255.3 b 108.3 c 
0.0 a 119.1 c 
0.0 a 106.5 c 

CCSD=FULL  0.0 a 263.2 b 117.9 c 
0.0 a 235.4 b 
0.0 a 121.8 c 
0.0 a 247.4 b 99.3 c 
0.0 a 115.4 c 

CCSD(T)  0.0 a 270.1 b 130.7 c 237.8 d 
0.0 a 132.9 c 
0.0 a 126.3 c 

CCSD(T)=FULL  0.0 a 127.9 c 
0.0 a 130.8 c 
0.0 a 106.4 c 
0.0 a 122.6 c 
0.0 a 103.4 c 

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

hartree fock  HF  0.0 a 345.4 b 184.9 c 292.4 d 
0.0 a 235.6 b 106.7 c 184.0 d 
0.0 a 384.8 b 190.2 c 336.3 d 
0.0 a 290.7 b 119.7 c 242.1 d 
0.0 a 397.2 b 195.3 c 351.0 d 
0.0 a 397.6 b 195.1 c 351.1 d 
0.0 a 292.5 b 111.8 c 247.4 d 

density functional  B1B95  64986.0 b 64964.6 d 
65065.5 b 65046.7 d 

B3LYP  0.0 a 292.3 b 158.5 c 270.5 d 
0.0 a 212.4 b 97.6 c 193.6 d 
0.0 a 327.9 b 167.9 c 312.2 d 
0.0 a 257.0 b 109.3 c 244.0 d 
0.0 a 330.6 b 165.3 c 316.8 d 
0.0 a 330.5 b 165.1 c 316.6 d 
0.0 a 262.5 b 98.1 c 251.2 d 

PBEPBE  0.0 a 206.8 b 64.8 c 205.3 d 

Moller Plesset perturbation  MP2  0.0 a 359.7 b 193.5 c 291.2 d 
0.0 a 204.8 b 86.4 c 146.4 d 
0.0 a 398.9 b 333.6 d 
0.0 a 247.9 b 103.5 c 194.2 d 
0.0 a 410.6 b 210.4 c 348.8 d 
0.0 a 411.3 b 210.8 c 349.4 d 
0.0 a 236.1 b 81.4 c 190.4 d 
6311+G(3df,2p)  ccpVDZ  ccpVTZ  augccpVDZ  augccpVTZ  ccpV(T+d)Z  

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

MP2FC// B3LYP/631G*  NC NC 
NC NC 
NC NC 
NC NC 

MP2FC// MP2FC/631G*  NC NC 
NC NC 
NC NC 
NC NC 
NC NC 

MP4// HF/631G*  NC NC 
NC NC 
NC NC 

MP4// B3LYP/631G*  NC NC 
NC NC 
NC NC 

MP4// MP2/631G*  NC NC 
NC NC 
NC NC 

Coupled Cluster  CCSD// HF/631G*  NC NC 
NC NC 

CCSD(T)// HF/631G*  NC NC 
NC NC 

CCSD// B3LYP/631G*  NC NC 

CCSD(T)// B3LYP/631G*  NC NC 

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

CCSD// MP2FC/631G*  NC NC 
NC NC 
NC NC 

CCSD(T)// MP2FC/631G*  NC NC 
NC NC 
NC NC 