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 KBr (Potassium Bromide)


Methods with standard basis sets
3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G*
Moller Plesset perturbation MP2=FULL -0.004111 -0.013373 -0.010004 -0.026864 -0.026864 -0.027392 -0.501720
MP3=FULL       -0.024939   -0.043511  
Coupled Cluster CCSD(T)=FULL       -0.025628      
3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G*