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 PF6- (Hexafluorophosphate ion)


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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z aug-cc-pV(T+d)Z
Moller Plesset perturbation MP2=FULL -0.002644 -0.018829 -0.025552 -0.012267 -0.031301 -0.031301 -0.034547 -0.237352 -0.237352 -0.063356 -0.134613 -0.021930 -0.126084 -0.028966 -0.145267 -0.185036 -0.204252
MP3=FULL         -0.029939   -0.033188       -0.136140 -0.020474 -0.124920     -0.184900 -0.204736
MP4=FULL   -0.017534     -0.030389       -0.238845     -0.020567 -0.126059 -0.027676   -0.187100 -0.206769
B2PLYP=FULL -0.000806 -0.005572 -0.007644 -0.003647 -0.009300 -0.009300 -0.010232 -0.067791 -0.067791 -0.018668 -0.038294 -0.006476 -0.036610 -0.008576 -0.042060 -0.053899 -0.059334
Quadratic configuration interaction QCISD(TQ)=FULL         -0.031229                 -0.029013 -0.146751    
Coupled Cluster CCSD=FULL         -0.029860           -0.135964 -0.020247 -0.124542 -0.027321   -0.184700  
CCSD(T)=FULL         -0.030364           -0.136920 -0.020582 -0.126049 -0.027725   -0.186842  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z aug-cc-pV(T+d)Z