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 CH3OH (Methyl alcohol)


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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.000535 -0.003444 -0.003444 -0.002343 -0.007159 -0.007834 -0.008124 -0.037114 -0.037666 -0.014703 -0.044780 -0.034130 -0.004947 -0.029389 -0.058617 -0.005631 -0.033618 -0.059676 -0.030068 -0.005746 -0.034629
MP3=FULL         -0.006911   -0.007880       -0.046206 -0.035371 -0.004631 -0.029903           -0.005426 -0.035530
MP4=FULL   -0.003248     -0.006946       -0.038853   -0.046485   -0.004609 -0.030041   -0.005289 -0.034600     -0.005403 -0.035684
B2PLYP=FULL -0.000159 -0.001016 -0.001016 -0.000691 -0.002105 -0.002297 -0.002382 -0.010532 -0.010697 -0.004254 -0.012774 -0.009702 -0.001452 -0.008483   -0.001656 -0.009682     -0.001691 -0.009967
Coupled Cluster CCSD=FULL         -0.006847         -0.014623 -0.046038     -0.029739 -0.060440 -0.005197 -0.034290 -0.061551   -0.005310 -0.035365
CCSD(T)=FULL         -0.006923           -0.046421 -0.035492 -0.004585 -0.029995 -0.060963 -0.005260 -0.034560 -0.062080   -0.005374 -0.035642
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ