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 C (Carbon 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 cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.000161 -0.001402 -0.001402 -0.001059 -0.003532 -0.003532 -0.003673 -0.017283 -0.017283 -0.003503 -0.019130 -0.019130 -0.015817 -0.001346 -0.008752 -0.024428 -0.001436 -0.009203 -0.024496 -0.008752 -0.034246 -0.046187 -0.013570 -0.001463 -0.009350
MP3=FULL   -0.001388 -0.001388 -0.001034 -0.003521 -0.003521 -0.003663 -0.018044 -0.018044 -0.003453 -0.019959   -0.016687 -0.001263 -0.008844   -0.001353 -0.009325           -0.001380 -0.009483
MP4=FULL -0.000126 -0.001353 -0.001353 -0.001001 -0.003478 -0.003478 -0.003619 -0.018000 -0.018000 -0.003418 -0.019964 -0.019964 -0.016697 -0.001212 -0.008808 -0.025614 -0.001301 -0.009290 -0.025684         -0.001327 -0.009449
B2PLYP=FULL -0.000048 -0.000419 -0.000419 -0.000315 -0.001049 -0.001049 -0.001090 -0.004932 -0.004932 -0.001035 -0.005477   -0.004520 -0.000403 -0.002577   -0.000430 -0.002705           -0.000438 -0.002747
Quadratic configuration interaction QCISD(TQ)=FULL         -0.003460   -0.003598       -0.019918     -0.001188 -0.008769 -0.025560 -0.001275 -0.009249 -0.025630         -0.001301 -0.009408
Coupled Cluster CCSD=FULL -0.000110 -0.001295 -0.001289 -0.000944 -0.003405 -0.003405 -0.003540 -0.017821 -0.017821 -0.003330 -0.019713 -0.019713 -0.016550 -0.001161 -0.008623 -0.025292 -0.001245 -0.009100 -0.025361         -0.001270 -0.009258
CCSD(T)=FULL -0.000112 -0.001324 -0.001317 -0.000967 -0.003456 -0.003456 0.000000 -0.017940 -0.017940 -0.003396 -0.019911 -0.019911 -0.016658 -0.001187 -0.008765 -0.025552 -0.001274 -0.009245 -0.025621 -0.008765 -0.036241 -0.048156   -0.001300 -0.009404
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 cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ