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

---

NIST policy on privacy, security, and accessibility.

---

© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

Sorry, I lost your molecule, please back up and select it again.

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

Calculated Ionization Energy for for ()

B3LYP/aug-cc-pVQZ

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

A scaling factor of 0.9689 was used for the vibrational zero-point energy (VZPE).