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
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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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III.G.10.a.

Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)

For N₃P₃ (1,3,5,2,4,6-Triazatriphosphorine)

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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)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVDZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2=FULL	-0.005396	-0.024211	-0.047243	-0.015691	-0.048374	-0.048374	-0.051843	-0.429307	-0.429307	-0.103251	-0.572546	-0.143913	-0.030224	-0.170223		-0.037234	-0.190167		-0.039504	-0.199125
	MP3=FULL					-0.046373		-0.049814				-0.569137	-0.144347	-0.028401	-0.168550					-0.037719	-0.198097
	MP4=FULL		-0.022894			-0.046744				-0.430930		-0.575625		-0.028429	-0.171302		-0.035472	-0.191695		-0.037749	-0.200828
	B2PLYP=FULL	-0.001747	-0.007443	-0.014503	-0.004811	-0.014696	-0.014696	-0.015750	-0.124441	-0.124441	-0.031068	-0.166731	-0.042228	-0.009261	-0.050832		-0.011407	-0.056591		-0.012091	-0.058946
Coupled Cluster	CCSD=FULL					-0.045604					-0.099758	-0.568076	-0.143592	-0.027705	-0.167717		-0.034745	-0.188145		-0.036969	-0.196334
	CCSD(T)=FULL					-0.046502						-0.574018	-0.145702	-0.028343	-0.170765	-0.252128	-0.035437	-0.191198	-0.336125	-0.037713	-0.200317
		STO-3G	3-21G	3-21G*	6-31G	6-31G*	6-31G**	6-31+G**	6-311G*	6-311G**	6-31G(2df,p)	6-311+G(3df,2p)	TZVP	cc-pVDZ	cc-pVTZ	cc-pVQZ	aug-cc-pVDZ	aug-cc-pVTZ	aug-cc-pVQZ	daug-cc-pVDZ	daug-cc-pVTZ