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 C2H5NO3 (Nitric acid, ethyl ester)

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
Moller Plesset perturbation MP2=FULL -0.001436 -0.010621 -0.010621 -0.007077 -0.021013 -0.021928 -0.023405 -0.112421 -0.113144 -0.047820 -0.102792 -0.014148 -0.086504
MP3=FULL         -0.020164   -0.022556       -0.106238 -0.013162 -0.088058
MP4=FULL   -0.009995     -0.020159       -0.116341     -0.013070 -0.087874
B2PLYP=FULL -0.000428 -0.003131 -0.003131 -0.002084 -0.006166 -0.006428 -0.006854 -0.031874 -0.032089 -0.013784 -0.029186 -0.004153 -0.024939
Coupled Cluster CCSD=FULL         -0.019916         -0.047756 -0.105972 -0.012857 -0.087337
CCSD(T)=FULL         -0.020118           -0.106561 -0.013019 -0.098534
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