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 NH3 (Ammonia)


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 -0.000206 -0.001772 -0.001772 -0.001164 -0.003166 -0.003702 -0.003768 -0.018636 -0.019087 -0.008441 -0.022369 -0.023107 -0.017269 -0.002595 -0.014876 -0.030030 -0.002791 -0.016950 -0.030409 -0.014875 -0.036140 -0.050118 -0.015002 -0.002827 -0.017257
MP3=FULL   -0.001653 -0.001653 -0.001062 -0.002985 -0.003517 -0.003584 -0.019119 -0.019587 -0.008544     -0.017848 -0.002412 -0.015073   -0.002605 -0.017293           -0.002641 -0.017616
MP4=FULL -0.000172 -0.001664 -0.001664 -0.001070 -0.002980 -0.003504 -0.003573 -0.019143 -0.019616 -0.008561 -0.023159 -0.023949 -0.017912 -0.002385 -0.015135 -0.031262 -0.002580 -0.017364 -0.031658         -0.002616 -0.017684
B2PLYP=FULL -0.000060 -0.000522 -0.000522 -0.000343 -0.000926 -0.001079 -0.001099 -0.005280 -0.005414 -0.002429 -0.006370   -0.004903 -0.000759 -0.004291   -0.000818 -0.004876           -0.000828 -0.004962
Quadratic configuration interaction QCISD(TQ)=FULL         -0.002975   -0.003561             -0.002373 -0.015093 -0.031161 -0.002566 -0.017324 -0.031560            
Coupled Cluster CCSD=FULL -0.000168 -0.001635 -0.001635 -0.001046 -0.002945 -0.003461 -0.003527 -0.019022 -0.019486 -0.008487 -0.022922 -0.023692 -0.017803 -0.002351 -0.014979 -0.030908 -0.002541 -0.017195 -0.031301         -0.002576 -0.017515
CCSD(T)=FULL -0.000168 -0.001653 -0.001653 -0.001059 -0.002974 -0.003493 -0.003561 -0.019113 -0.019586 -0.008544 -0.023100 -0.023886 -0.017891 -0.002374 -0.015095 -0.031163 -0.002568 -0.017324 -0.031561 -0.015095 -0.037818 -0.051980   -0.002604 -0.017644
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