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 Na2S (Sodium sulfide)

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV(T+d)Z aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.083535 -0.007560 -0.016692 -0.006373 -0.015681 -0.015681 -0.016599 -0.383470 -0.383470 -0.040514 -0.473534 -0.178403 -0.009608 -0.059211 -0.093469 -0.013058 -0.068739 -0.162223 -0.190635 -0.897280 -0.021340 -0.070845
MP3=FULL         -0.014569   -0.017169       -0.467809 -0.176892 -0.008598 -0.058423         -0.192485 -0.901831 -0.020865 -0.070663
MP4=FULL   -0.007206     -0.015296       -0.386104   -0.478131   -0.009079 -0.060857   -0.012210 -0.070567   -0.196320 -0.912680 -0.021030 -0.072822
B2PLYP=FULL -0.027769 -0.002463 -0.005333 -0.002137 -0.005046 -0.005046 -0.003580 -0.115503 -0.115503 -0.012962 -0.142661 -0.055443 -0.003132 -0.018642   -0.004260 -0.020341   -0.056966 -0.264190 -0.006553 -0.021619
Coupled Cluster CCSD=FULL         -0.014681         -0.038896 -0.471560 -0.180042 -0.008635 -0.059101 -0.094465 -0.012020 -0.069322 -0.163548 -0.193586 -0.901766 -0.020066 -0.071503
CCSD(T)=FULL         -0.015207           -0.477233 -0.183554 -0.008998 -0.060687 -0.096119 -0.012192 -0.070577 -0.166129 -0.196126 -0.911575 -0.021112 -0.072830
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pV(T+d)Z aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ