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 Na (Sodium atom)


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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ Sadlej_pVTZ
Moller Plesset perturbation MP2=FULL -0.040050 -0.000994 -0.001501 -0.001482 -0.002205 -0.002205 -0.002298 -0.131640 -0.131640 -0.008326 -0.152932 -0.152932 -0.075274 -0.001120 -0.010705 -0.010926 -0.001274 -0.011025 -0.011088 -0.079118
MP3=FULL         -0.002233   -0.002323                          
MP4=FULL -0.043613 -0.000993 -0.001600 -0.001505 -0.002368 -0.002368 -0.002465 -0.133328 -0.133328 -0.009084 -0.156315 -0.156315 -0.078645 -0.001156 -0.011831 -0.012154 -0.001325 -0.012182 -0.012324  
Coupled Cluster CCSD=FULL -0.041393 -0.000967 -0.001575 -0.001467 -0.002329 -0.002329 -0.002422 -0.132450 -0.132450 -0.008985 -0.154525 -0.154525 -0.076641 -0.001134 -0.011640 -0.011995 -0.001300 -0.011979 -0.012161  
CCSD(T)=FULL -0.043180 -0.000795 -0.001410 -0.001319 -0.002193 -0.002193 -0.002289 -0.133190 -0.133190 -0.009130 -0.156161 -0.156161 -0.078040 -0.000970 -0.011681 -0.012221 -0.001139 -0.012031 -0.012391  
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ Sadlej_pVTZ