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 ClO (Monochlorine monoxide)


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 cc-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.000114 -0.006058 -0.013519 -0.003628 -0.012597 -0.012597 -0.013534 -0.067511 -0.067511 -0.027656 -0.117739 -0.044085 -0.007981 -0.045437 -0.092275 -0.009395 -0.048679 -0.093507 -0.059931 -0.116437 -0.251033 -0.390056 -0.390628 -0.010049 -0.050340
MP3=FULL         -0.011525   -0.019714                       -0.057079 -0.113306 -0.251447 -0.389397 -0.389954    
MP4=FULL                                     -0.057374 -0.114630 -0.251953 -0.391615 -0.392151    
B2PLYP=FULL -0.000036 -0.001827 -0.004055 -0.001094 -0.003761 -0.003761 -0.004038 -0.019344 -0.019344 -0.008169 -0.034005 -0.012750 -0.002400 -0.013397   -0.002820 -0.014315   -0.017473 -0.033890 -0.071213 -0.110746 -0.110913 -0.003013 -0.014783
Coupled Cluster CCSD=FULL         -0.011387         -0.025266 -0.115079 -0.043308 -0.006926 -0.043272 -0.090411 -0.008260 -0.046518 -0.091606 -0.056737 -0.112902 -0.250717 -0.388117 -0.388588 -0.008870 -0.048186
CCSD(T)=FULL         -0.011646           -0.116501 -0.043871 -0.007141 -0.044147 -0.091880 -0.008514 -0.047432 -0.093091 -0.057311 -0.114324 -0.251834 -0.391064 -0.391586 -0.009135 -0.049108
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 cc-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ