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 LiBr+ (lithium bromide anion)


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
Moller Plesset perturbation MP2=FULL -0.000315 -0.003534 -0.010485 -0.010556 -0.027295 -0.027295 -0.027837 -0.406423 -0.406423 -0.083324 -0.008103 -0.057568
MP3=FULL         -0.025940   -0.035628          
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