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 AlC (Aluminum carbide)


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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z
Moller Plesset perturbation MP2=FULL -0.006938 -0.006031 -0.011748 -0.004547 -0.013351 -0.013351 -0.014817 -0.143023 -0.143023 -0.021452 -0.087604 -0.006629 -0.074189 -0.060736 -0.007762 -0.078022 -0.066349 -0.113225 -0.117121
MP3=FULL         -0.013247   -0.014732       -0.088827 -0.006394 -0.074555         -0.113987 -0.117899
MP4=FULL   -0.005914     -0.013393       -0.144568     -0.006467 -0.076263   -0.007627 -0.080141   -0.116407 -0.120346
B2PLYP=FULL -0.002329 -0.001943 -0.003768 -0.001453 -0.004176 -0.004176 -0.004636 -0.042151 -0.042151 -0.006685 -0.026214 -0.002115 -0.022577   -0.002475 -0.023703   -0.034303 -0.035440
Quadratic configuration interaction QCISD(TQ)=FULL         -0.013241   -0.014769         -0.006380 -0.075813 -0.062872 -0.007543 -0.079715 -0.068525    
Coupled Cluster CCSD=FULL         -0.012911         -0.020670 -0.088847 -0.006188 -0.074441 -0.061723 -0.007318 -0.078338 -0.067302 -0.113569 -0.117524
CCSD(T)=FULL         -0.013257           -0.090149 -0.006402 -0.075956 -0.062938 -0.007569 -0.079855 -0.068602 -0.115886 -0.119850
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z