National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for for ()

PBEPBE/6-311+G(3df,2p)

	Cation			Neutral			Difference
Units	Electronic Energy	VZPE	Total	Electronic Energy	VZPE	Total	Electronic Energy	VZPE	Total

A scaling factor of 0.9918 was used for the vibrational zero-point energy (VZPE).