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 NH2Cl (chloramine)


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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.000248 -0.006118 -0.013559 -0.003838 -0.013262 -0.013629 -0.014357 -0.067709 -0.068044 -0.028897 -0.117751 -0.044455 -0.008480 -0.047510 -0.092282 -0.009876 -0.052087 -0.093720 -0.010449 -0.053704
MP3=FULL         -0.012200   -0.013272       -0.115564 -0.043949 -0.007507 -0.045812         -0.009361 -0.052182
MP4=FULL   -0.005676     -0.012345       -0.068429   -0.116964   -0.007629 -0.046598   -0.009014 -0.051369   -0.009566 -0.053019
B2PLYP=FULL -0.000073 -0.001843 -0.004068 -0.001153 -0.003952 -0.004057 -0.004274 -0.019425 -0.019523 -0.008520 -0.034054 -0.012881 -0.002545 -0.014008   -0.002961 -0.015306   -0.003131 -0.015765
Coupled Cluster CCSD=FULL         -0.012046         -0.026652 -0.115281 -0.043807 -0.007378 -0.045586 -0.090770 -0.008698 -0.050307 -0.092200 -0.009240 -0.051944
CCSD(T)=FULL         -0.012294           -0.116639 -0.044362 -0.007586 -0.046420 -0.092190 -0.008944 -0.051174 -0.093635 -0.009494 -0.052820
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 daug-cc-pVDZ daug-cc-pVTZ