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 ClNO (Nitrosyl chloride)

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(T+d)Z aug-cc-pV(T+d)Z aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.000334 -0.007961 -0.015376 -0.004892 -0.015661 -0.015661 -0.016887 -0.086104 -0.086104 -0.034619 -0.139723 -0.060979 -0.010187 -0.058718 -0.120438 -0.011809 -0.064721 -0.122111 -0.129745 -0.135648 -0.440199 -0.012502 -0.066920
MP3=FULL         -0.014370   -0.024838                         -0.133045 -0.440927    
MP4=FULL                                       -0.134097 -0.443813    
B2PLYP=FULL -0.000100 -0.002381 -0.004601 -0.001460 -0.004667 -0.004667 -0.005028 -0.024628 -0.024628 -0.010207 -0.040329 -0.017553 -0.003049 -0.017277   -0.003534 -0.018986     -0.039461 -0.124976 -0.003743 -0.019610
Coupled Cluster CCSD=FULL         -0.014171         -0.032377 -0.137640 -0.060623 -0.008815 -0.056624 -0.119354 -0.010377 -0.062974 -0.121083   -0.132528 -0.439579 -0.011056 -0.065308
CCSD(T)=FULL         -0.014484           -0.139273 -0.061320 -0.009079 -0.057618 -0.121187 -0.010676 -0.063941 -0.122913   -0.134021 -0.443025 -0.011361 -0.066265
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(T+d)Z aug-cc-pV(T+d)Z aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ