National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.G.10.a.

Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)

For C6H2 (hexatriyne)

Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.002497 -0.010193 -0.010193 -0.008329 -0.030141 -0.030486 -0.031279 -0.112139 -0.112636 -0.045314 -0.102384 -0.014578 -0.092277 -0.017083 -0.108943
MP3=FULL         -0.029951   -0.042761       -0.107354 -0.013799 -0.095641    
MP4=FULL   -0.009837     -0.030053       -0.118004     -0.013779 -0.096045 -0.016280 -0.114066
B2PLYP=FULL -0.000757 -0.003065 -0.003066 -0.002497 -0.008971 -0.009072 -0.009303 -0.032187 -0.032342 -0.013383 -0.029395 -0.004390 -0.026973 -0.005138 -0.031701
Coupled Cluster CCSD=FULL         -0.029593           -0.107221 -0.013463 -0.095073 -0.015913 -0.112939
CCSD(T)=FULL         -0.029981           -0.107987 -0.013698 -0.095935 -0.016180 -0.113906
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ