National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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Basis set selection

Many of the pages in the CCCBDB display results as several tables with different rows for different methods and different columns for different basis sets.
Calculated results will be displayed for the following basis sets. You may omit some basis sets. The "small", "medium", and "large" designations are somewhat arbitrary. Check or uncheck the boxes to include or exclude certain basis sets. Click the boxes to the right to include or exclude classes of basis sets.
Also see the pages for selecting method categories.
index name size type include
29 Sadlej_pVTZ large Sadlej
2 3-21G small Pople
9 6-31G small Pople
20 STO-3G small Pople
1 6-31G* medium Pople
3 6-31G** medium Pople
4 6-31+G** medium Pople
7 6-311G* medium Pople
8 3-21G* medium Pople
19 6-31G(2df,p) medium Pople
21 6-311G** medium Pople
10 6-311+G(3df,2p) large Pople
22 6-311+G(3df,2pd) large Pople
11 CEP-31G small ECP
12 CEP-31G* small ECP
13 CEP-121G small ECP
15 LANL2DZ small ECP
14 CEP-121G* medium ECP
16 SDD medium ECP
41 cc-pVTZ-PP medium ECP
42 aug-cc-pVTZ-PP large ECP
5 cc-pVDZ medium Dunning
6 cc-pVTZ medium Dunning
17 aug-cc-pVDZ medium Dunning
23 cc-pCVDZ medium Dunning
27 cc-pV(T+d)Z medium Dunning
31 cc-pV(D+d)Z medium Dunning
36 daug-cc-pVDZ medium Dunning
18 aug-cc-pVTZ large Dunning
24 cc-pCVTZ large Dunning
25 cc-pVQZ large Dunning
26 aug-cc-pVQZ large Dunning
28 aug-cc-pV(T+d)Z large Dunning
30 cc-pCVQZ large Dunning
33 aug-cc-pCVTZ large Dunning
34 cc-pV(Q+d)Z large Dunning
35 daug-cc-pVTZ large Dunning
37 daug-cc-pVQZ large Dunning
39 cc-pV5Z large Dunning
40 aug-cc-pV5Z large Dunning
43 aug-cc-pCV5Z large Dunning
44 aug-cc-pCVQZ large Dunning
45 aug-cc-p(Q+d)Z large Dunning
38 Def2TZVPP medium Alrichs
32 TZVP medium Ahlrichs
all on all off
small on small off
medium on medium off
large on large off
Pople on Pople off
Dunning on Dunning off
ECP on ECP off
Sadlej on Sadlej off