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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IV.D.4. (XII.A.2.)

Comparison of experiment and theory for rPH

Species with coordinate rPH

Species	Name
CH3PH2	Methyl phosphine
PH3	Phosphine
P2H4	Diphosphine
PH2	Phosphino radical
HPO	Hydrogen phosphorus oxide
PH	phosphorus monohydride
CH2PH	Phosphaethene

The small prefix is the number of bonds with completed calculations.
Click on an entry for a histogram of the difference distribution.

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rms differences (calculated - experiment) in Å

Methods with predefined basis sets

semi-empirical	AM1	14 0.065
	PM3	43 0.093
	PM6	27 0.037
composite	G2	27 0.015
	G3	27 0.015
	G3B3	27 0.017
	G3MP2	3 0.018
	G4	23 0.011
	CBS-Q	27 0.015

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rms differences (calculated - experiment) in Å

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	cc-pV(T+d)Z	aug-cc-pV(T+d)Z	cc-pCVDZ	cc-pCVTZ	aug-cc-pCVTZ	daug-cc-pVDZ	daug-cc-pVTZ
hartree fock	HF	26 0.035	30 0.012	30 0.017	30 0.016	55 0.016	30 0.014	30 0.014	30 0.013	30 0.012	29 0.013	26 0.014	27 0.008	30 0.006	30 0.011	30 0.014	30 0.005	30 0.011	30 0.014	21 0.013	4 0.014	6 0.003	6 0.015	3 0.016	6 0.004	29 0.011
	ROHF		8 0.017	8 0.014	3 0.025	8 0.013	8 0.011	8 0.012	8 0.011	3 0.006		3 0.009	3 0.002	8 0.007	8 0.009	3 0.008	3 0.006	3 0.005	3 0.008						3 0.006	3 0.005
density functional	LSDA	24 0.013	23 0.045	24 0.021	24 0.054	24 0.023	24 0.023	24 0.022	24 0.023	24 0.022	24 0.020	3 0.007	4 0.018	24 0.032	24 0.019	1 0.016	24 0.030	8 0.017	1 0.015	4 0.011	4 0.010			3 0.008
	BLYP	26 0.014	30 0.049	30 0.021	30 0.055	50 0.024	30 0.024	30 0.023	30 0.023	30 0.022	29 0.020	9 0.012	10 0.022	30 0.034	30 0.019		24 0.031	9 0.015		4 0.011	4 0.010			3 0.008	6 0.031	6 0.017
	B1B95	30 0.012	6 0.007	30 0.008	30 0.034	30 0.009	30 0.009	30 0.008	30 0.009	30 0.009	30 0.008	6 0.007	10 0.007	30 0.017	30 0.008	4 0.005	30 0.015	17 0.006	4 0.004	4 0.006	4 0.006			3 0.006	6 0.015	6 0.006
	B3LYP	30 0.011	30 0.034	30 0.010	30 0.040	30 0.012	30 0.012	30 0.011	30 0.011	14 0.009	29 0.010	24 0.008	27 0.014	30 0.022	30 0.009	30 0.008	30 0.020	30 0.009	30 0.008	21 0.009	4 0.004	6 0.013	6 0.002	3 0.002	6 0.019	6 0.007
	B3LYPultrafine		9 0.032			30 0.012	9 0.009	14 0.012	9 0.009		9 0.007	9 0.005	9 0.011	10 0.020	22 0.009		10 0.018	26 0.009		4 0.004	4 0.004			3 0.002	6 0.019	6 0.007
	B3PW91	15 0.010	27 0.035	27 0.010	27 0.039	27 0.011	27 0.011	27 0.011	27 0.012	14 0.009	29 0.010	9 0.004	10 0.011	27 0.021	27 0.010		24 0.019	12 0.006		4 0.004	4 0.004			3 0.001	6 0.018	6 0.008
	mPW1PW91	19 0.013	30 0.031	15 0.007	30 0.035	30 0.009	30 0.009	30 0.008	30 0.009	30 0.009	29 0.008	9 0.005	10 0.009	30 0.018	30 0.008		25 0.016	10 0.005		4 0.004	4 0.004			3 0.003	6 0.016	6 0.006
	M06-2X	10 0.020	10 0.021	30 0.007	10 0.028	27 0.007	10 0.004	10 0.004	10 0.005	10 0.004	13 0.006	23 0.010	10 0.004	10 0.011	13 0.006		10 0.010	13 0.007		4 0.009	4 0.009			3 0.009	6 0.010	6 0.005
	PBEPBE	14 0.016	30 0.049	15 0.020	15 0.054	30 0.023	30 0.023	30 0.022	30 0.023	30 0.022	29 0.021	33 0.018	10 0.022	30 0.033	30 0.020	4 0.018	13 0.030	29 0.020	4 0.018	7 0.016	4 0.012			3 0.010	6 0.030	6 0.018
	PBEPBEultrafine		9 0.046			39 0.023	9 0.020	9 0.019	9 0.020		9 0.017	9 0.013	9 0.021	10 0.030	10 0.017		10 0.029	10 0.017		4 0.013	4 0.012			3 0.010	6 0.030	6 0.018
	PBE1PBE	10 0.012	6 0.008	10 0.007	10 0.035	27 0.010	10 0.008	10 0.008	10 0.008	10 0.008	10 0.007	9 0.004	10 0.011	10 0.017	10 0.007		10 0.016	10 0.007		4 0.004	4 0.004			3 0.001	6 0.018	6 0.008
	HSEh1PBE	10 0.012	27 0.034	10 0.007	10 0.036	30 0.010	10 0.008	27 0.010	10 0.008	10 0.008	10 0.007	9 0.004	10 0.011	10 0.018	27 0.010		10 0.017	10 0.007		4 0.004	4 0.004			3 0.001	6 0.018	6 0.008
	TPSSh	9 0.012	9 0.029	9 0.005	9 0.032	26 0.009	9 0.006	26 0.009	9 0.007	9 0.006	26 0.008	9 0.005	9 0.009	9 0.015	26 0.009	9 0.005	9 0.014	9 0.005	9 0.005	4 0.004	4 0.004			3 0.004	6 0.016	6 0.007
	wB97X-D	9 0.014	9 0.027	29 0.008	9 0.030	29 0.009	9 0.007	29 0.008	9 0.006	29 0.008	9 0.005	9 0.006	29 0.010	29 0.010	29 0.008	9 0.006	9 0.014	29 0.007	9 0.006					3 0.005	6 0.016	6 0.006
	B97D3	9 0.011	29 0.043	9 0.014	9 0.046	29 0.019	9 0.014	29 0.017	9 0.015	29 0.017	9 0.011	29 0.011	29 0.021	9 0.026	29 0.015	9 0.008	9 0.024	29 0.015	9 0.008					3 0.005	6 0.026	20 0.015
		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	cc-pV(T+d)Z	aug-cc-pV(T+d)Z	cc-pCVDZ	cc-pCVTZ	aug-cc-pCVTZ	daug-cc-pVDZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	15 0.015	30 0.027	30 0.009	30 0.034	56 0.007	30 0.012	50 0.013	50 0.008	30 0.010	30 0.047	9 0.010	27 0.007	30 0.011	35 0.009	17 0.008	30 0.012	36 0.008	17 0.008	21 0.010	4 0.010	6 0.002	6 0.012	3 0.011	6 0.012	6 0.006
	MP2=FULL	15 0.017	30 0.027	15 0.008	15 0.035	36 0.007	30 0.013	30 0.013	30 0.007	14 0.010	17 0.011	9 0.012	10 0.006	30 0.010	18 0.011	17 0.013	22 0.011	22 0.011	14 0.014	21 0.013	4 0.016	6 0.001	6 0.015	3 0.014	6 0.010	6 0.010
	ROMP2	3 0.008	3 0.002	3 0.002	3 0.043	3 0.004	3 0.005	3 0.006	3 0.004	3 0.004	3 0.003	3 0.004	3 0.002	3 0.013	3 0.002		3 0.014								3 0.014	3 0.002
	MP3					27 0.009		23 0.010				6 0.007	6 0.006	6 0.014	6 0.006					4 0.008	4 0.007			3 0.008	3 0.020	3 0.005
	MP3=FULL		6 0.034	6 0.007	6 0.042	23 0.009	6 0.010	16 0.012	6 0.009	6 0.007	6 0.008	6 0.008	6 0.006	6 0.012	6 0.008		6 0.014	6 0.008		4 0.012	4 0.013			3 0.011	3 0.018	3 0.002
	MP4	2 0.000	20 0.039			27 0.010			20 0.012	12 0.008		6 0.006	7 0.007	7 0.016	22 0.008		7 0.018	7 0.006		4 0.006	4 0.005			3 0.005	3 0.023	3 0.008
	MP4=FULL		7 0.039			7 0.012				7 0.006		6 0.006		7 0.015	7 0.006		7 0.017	7 0.006		4 0.010	4 0.010			3 0.008	3 0.022	3 0.004
	B2PLYP	10 0.014	10 0.027	10 0.006	10 0.033	33 0.008	10 0.006	10 0.006	10 0.006	10 0.005	13 0.006	9 0.007	10 0.006	10 0.013	32 0.007		10 0.013	13 0.005		4 0.007	4 0.007			3 0.007	6 0.015	6 0.005
	B2PLYP=FULL	10 0.014	10 0.027	10 0.006	10 0.033	10 0.006	10 0.006	10 0.006	10 0.006	10 0.005	10 0.005	9 0.007	10 0.006	10 0.013	10 0.005		10 0.013	10 0.005		4 0.008	4 0.008			3 0.008	6 0.014	6 0.005
	B2PLYP=FULLultrafine	9 0.015	9 0.027	9 0.006	9 0.033	33 0.009	9 0.006	9 0.006	9 0.006	9 0.005	9 0.006	9 0.007	9 0.006	23 0.015	23 0.008		9 0.012	23 0.008						3 0.008	6 0.014	6 0.005
Configuration interaction	CID		11 0.040	11 0.007	11 0.047	27 0.009			27 0.009			6 0.008		6 0.014	14 0.007					4 0.010	4 0.010			3 0.011	3 0.020	3 0.004
	CISD		19 0.040	11 0.007	11 0.049	27 0.009			11 0.010			6 0.008		6 0.015	14 0.007					4 0.010	4 0.009			3 0.010	3 0.021	3 0.005
		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	cc-pV(T+d)Z	aug-cc-pV(T+d)Z	cc-pCVDZ	cc-pCVTZ	aug-cc-pCVTZ	daug-cc-pVDZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD	2 0.002	27 0.042	20 0.035	12 0.048	33 0.011	20 0.008	26 0.008	27 0.013	22 0.008	14 0.006	6 0.006	7 0.007	27 0.016	26 0.005		7 0.019	10 0.006		10 0.005	4 0.005			3 0.006	3 0.024	3 0.007
	QCISD(T)					27 0.014	11 0.008	11 0.008	23 0.015			6 0.006	7 0.009	19 0.018	19 0.006		11 0.020	11 0.007		4 0.005	4 0.004			3 0.004	3 0.026	3 0.009
	QCISD(T)=FULL					6 0.014		6 0.008				6 0.006		6 0.017	6 0.006	6 0.007	6 0.018	6 0.006	6 0.008	3 0.010	3 0.010			3 0.006	3 0.024	3 0.005
	QCISD(TQ)					6 0.014		6 0.007				6 0.006		6 0.019	6 0.007	6 0.005	6 0.021	6 0.007	3 0.006						3 0.026	3 0.010
	QCISD(TQ)=FULL					6 0.014		6 0.008				6 0.006		6 0.017	6 0.006	6 0.007	6 0.019	6 0.006	3 0.002						3 0.024	3 0.006
Coupled Cluster	CCD	2 0.002	20 0.041	12 0.008	12 0.050	33 0.010	20 0.009	20 0.009	27 0.012	11 0.007	11 0.006	6 0.006	7 0.007	27 0.015	20 0.006		11 0.017	11 0.005		4 0.007	4 0.006	6 0.006	6 0.008	3 0.007	3 0.023	3 0.006
	CCSD					33 0.011	14 0.008	14 0.008	23 0.190	3 0.005	9 0.006	6 0.006	7 0.007	15 0.016	21 0.006	7 0.005	7 0.019	10 0.006	7 0.005	4 0.006	4 0.006			3 0.006	3 0.024	3 0.007
	CCSD=FULL					10 0.011					9 0.008	6 0.007	7 0.007	7 0.015	10 0.008	7 0.008	7 0.016	10 0.008	6 0.010	4 0.010	4 0.011			3 0.009	3 0.022	3 0.003
	CCSD(T)		3 0.053			26 0.013	23 0.008	14 0.008	23 0.015	9 0.006	6 0.006	9 0.006	7 0.009	19 0.018	19 0.006	10 0.005	11 0.020	11 0.007	7 0.005	16 0.006	4 0.004	6 0.009	6 0.005	3 0.004	3 0.025	3 0.009
	CCSD(T)=FULL					15 0.013						6 0.006	7 0.008	10 0.015	10 0.006	10 0.006	7 0.018	7 0.006	10 0.006	7 0.006	4 0.009	6 0.008	6 0.008	3 0.006	3 0.024	3 0.005
		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	cc-pV(T+d)Z	aug-cc-pV(T+d)Z	cc-pCVDZ	cc-pCVTZ	aug-cc-pCVTZ	daug-cc-pVDZ	daug-cc-pVTZ

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rms differences (calculated - experiment) in Å

Methods with effective core potentials (select basis sets)

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	27 0.028	30 0.008	30 0.025	30 0.008	30 0.015	30 0.011			29 0.013
	ROHF									3 0.008
density functional	LSDA									3 0.007
	BLYP									9 0.012
	B1B95	20 0.050	16 0.028							9 0.006
	B3LYP	30 0.053	30 0.027	30 0.052	30 0.026	30 0.039	30 0.032			29 0.008
	B3LYPultrafine									9 0.005
	B3PW91									9 0.005
	mPW1PW91									9 0.005
	M06-2X									9 0.008
	PBEPBE									29 0.017
	PBEPBEultrafine									9 0.014
	PBE1PBE									9 0.005
	HSEh1PBE									9 0.005
	TPSSh									9 0.005
	wB97X-D	9 0.043	9 0.020	9 0.042	9 0.020	9 0.032	9 0.024			9 0.006
	B97D3									9 0.008
Moller Plesset perturbation	MP2	30 0.048	30 0.021	30 0.045	30 0.020	30 0.031	30 0.026			29 0.011
	MP2=FULL									9 0.013
	ROMP2									3 0.005
	MP3									6 0.007
	MP3=FULL									6 0.009
	MP4									3 0.007
	MP4=FULL									6 0.007
	B2PLYP									9 0.007
	B2PLYP=FULL									9 0.007
	B2PLYP=FULLultrafine									9 0.007
Configuration interaction	CID									6 0.009
	CISD									6 0.008
Quadratic configuration interaction	QCISD									6 0.006
	QCISD(T)									6 0.006
	QCISD(T)=FULL									6 0.006
	QCISD(TQ)									6 0.006
	QCISD(TQ)=FULL									6 0.006
Coupled Cluster	CCD									6 0.006
	CCSD									6 0.006
	CCSD=FULL									6 0.007
	CCSD(T)									6 0.005
	CCSD(T)=FULL									6 0.006

For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.