return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
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Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)

For ClO+ (chlorine monoxide cation)


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) cc-pVDZ cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2=FULL -0.000160 -0.006081 -0.013638 -0.003657 -0.012965 -0.012965 -0.013886 -0.067684 -0.067684 -0.028173 -0.008155 -0.045795 -0.116674
MP3=FULL         -0.011927   -0.016293            
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) cc-pVDZ cc-pVTZ cc-pV(T+d)Z