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 CH2N4 (1H-Tetrazole)


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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.001245 -0.008799 -0.008799 -0.006010 -0.018683 -0.019019 -0.020041 -0.094035 -0.094372 -0.043810 -0.086063 -0.011597 -0.071030 -0.013494 -0.083475
MP3=FULL         -0.017939   -0.019315       -0.089169 -0.010779 -0.072409    
MP4=FULL   -0.008315     -0.017887       -0.097327     -0.010685 -0.072347 -0.012562  
B2PLYP=FULL -0.000372 -0.002606 -0.002606 -0.001776 -0.005502 -0.005598 -0.005897 -0.026736 -0.026836 -0.012671 -0.024497 -0.003426 -0.020594 -0.003988 -0.024116
Coupled Cluster CCSD=FULL         -0.017654           -0.088881 -0.010495 -0.071801 -0.012346  
CCSD(T)=FULL         -0.017845           -0.089432 -0.010636 -0.072324 0.029809  
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 aug-cc-pVDZ aug-cc-pVTZ