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 [email protected].

XX.B.1.a.

List of finished dimer calculations

Calculated at: B1B95/daug-cc-pVTZ

Dimer	name	Donor	Acceptor	Done
NH3NH3	Ammonia Dimer	NH3	NH3
H2ONH3	Water Ammonia Dimer	H2O	NH3
H2OH2CO	water formaldehyde dimer	H2O	H2CO
H2OCH3OH	water methanol dimer	H2O	CH3OH
CH3OHH2O	methanol water dimer	CH3OH	H2O
HCOOHH2O	Formic acid water dimer	HCOOH	H2O
H2OHCOOH	Water formic acid dimer 1	H2O	HCOOH
H2OHCOOH	Water formic acid dimer 2	H2O	HCOOH
H2OCH3OCH3	water dimethylether dimer	H2O	CH3OCH3
HCONH2CN2H4	formamide aminomethanimine dimer	CHONH2	NHCHNH2
H2OH2O	water dimer	H2O	H2O