CCCBDB Specific coordinate (angle) comparison page 2

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Species	Name
NH₂CONH₂	Urea
NH₂CONH₂⁺	Urea cation

		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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
hartree fock	HF	83.52	82.82	82.82	82.42	82.92	82.82		82.92	82.92	82.92	82.82	82.82	82.92	82.82	82.82	82.82	82.82
density functional	LSDA		82.92			82.92	82.92	82.72	82.92	82.92	83.02			83.02	82.82	82.72	82.72
	BLYP	83.92	83.12	83.12	82.62	83.02	83.02	82.82	83.02	83.02	83.12		82.92	83.12	82.92	82.82
	B1B95	83.82	82.92	82.92	82.52	83.02	82.92	82.82	83.02	83.02	83.02		82.92	83.02	82.92	82.82	82.92
	B3LYP	83.82	82.92	82.92	82.62	83.02	82.92	82.82	83.02	83.02	83.02	82.82	82.82	83.02	82.92	82.82
	B3LYPultrafine					83.02							82.92	83.02	82.92	82.82	82.92
	B3PW91	83.82	82.92	82.92		83.02	82.92	82.82	83.02	82.92	83.02		82.92	83.02	82.92	82.82	82.92
	mPW1PW91	83.82	82.92	82.92		83.02	82.92		83.02	83.02	82.92		82.82	83.02		82.82	82.82
	M06-2X	83.82	82.92	82.92	82.62	83.02	83.02	82.82	83.02	83.02	83.12		82.92	83.12	83.02	82.92	82.92
	PBEPBE	83.92	83.02	83.02	82.62	83.02	83.02	82.82	83.02	83.02	83.02	82.82	82.92	83.02	82.92	82.82	82.82
	PBEPBEultrafine					83.02							82.92	83.02	82.92	82.82	82.82
	PBE1PBE	83.82	82.92	82.92		83.02	83.02	82.82	83.02	83.02	83.02		82.92	83.02	82.92	82.82	82.82
	HSEh1PBE	83.82				83.02	82.92	82.82	83.02	83.02	83.02		82.92	83.02	82.92	82.82	82.82
	TPSSh		83.02	83.02	82.62	83.02	83.02	82.92	83.02		83.12		82.92	83.02	83.02	82.82	82.82
	wB97X-D			83.32		83.02		82.92		83.02			82.92	82.92	83.02		82.92
	B97D3		83.42			83.12		82.92		83.02		82.92	82.92		83.02		82.92
		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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
Moller Plesset perturbation	MP2	83.82	83.32	83.32	82.82	83.22	83.12	83.02	83.12	83.22	83.22		83.12	83.32	83.12	83.02	83.12
	MP2=FULL	83.82	83.32	83.32	82.82	83.22	83.12	83.02	83.22	83.22	83.22		83.12	83.22	83.12	83.02	83.12
	MP3					83.02							83.02	83.22	83.02
	MP3=FULL					83.02		82.92					83.02	83.22	83.02
	MP4		83.32			83.22				83.32			83.12	83.32	83.12	83.02	83.02
	MP4=FULL		83.32			83.22				83.32				83.32	83.12	83.02	83.02
	B2PLYP					83.12					83.12				83.02		83.02
Configuration interaction	CID		83.02	83.02	82.62	83.02			83.02
Configuration interaction	CISD	83.62	83.02	83.02	82.62	83.02			83.02
		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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ
Quadratic configuration interaction	QCISD		83.22	83.22	82.72	83.12	83.12	83.02	83.12	83.22	83.12		83.12	83.22	83.02	83.02	83.02
Quadratic configuration interaction	QCISD(T)					83.12							83.12	83.32	83.12	83.02	83.02
Coupled Cluster	CCD		83.22	83.22	82.72	83.12	83.12	82.92	83.12	83.22	83.12		83.12	83.22	83.02	83.02	82.92
	CCSD					83.12					83.12		83.12	83.22	83.02	83.02	83.02
	CCSD=FULL					83.12					83.12		83.12	83.22	83.02	83.02	83.02
	CCSD(T)					83.12									83.12	83.02
	CCSD(T)=FULL														83.02	83.02	83.02
		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	aug-cc-pVDZ	aug-cc-pVTZ	daug-cc-pVTZ

		CEP-31G	CEP-31G*	CEP-121G	CEP-121G*	LANL2DZ	SDD	cc-pVTZ-PP	aug-cc-pVTZ-PP	Def2TZVPP
hartree fock	HF	82.42	82.92	82.32	82.92	82.42	82.42			82.82
density functional	B1B95	82.52	83.02
	B3LYP	82.52	83.02	82.52	83.02	82.52	82.52			82.92
	PBEPBE									83.02
Moller Plesset perturbation	MP2	82.72	83.12	82.82	83.12	82.72	82.72			83.12

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Comparison of experiment and theory for dHNCO