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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-Nov-2020	snap-35	Castro, Abril	ADF; 2019	Single point NMR	PBE	-	-
	5-Nov-2020	snap-39	Castro, Abril	ADF; 2019	Single point NMR	PBE	-	-
	4-Jan-2023	Ru_KP_Me_WAT_1c	Novotny, Jan	ADF; 2019	Single point	PBE0 == Not Default ==	TZ2P	-
	18-Sep-2019	/Profile_1 step_C	Bandeira, Nuno	ADF; 2017	Geometry optimization	DFT	TZP; DZP; SZ	-34.74659411; Eh
	18-Sep-2019	/Profile_1 TS_C	Bandeira, Nuno	ADF; 2017	TS	DFT	TZP; DZP; SZ	-34.72515028; Eh
	18-Sep-2019	/Profile_1 step_B	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZP; DZP; SZ	-34.78387269; Eh
	18-Sep-2019	/Profile_1 TS_B	Bandeira, Nuno	ADF; 2017	TS	DFT	TZP; DZP; SZ	-34.73114135; Eh
	18-Sep-2019	/Profile_2 step_H	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZP; DZP; SZ	-31.93808950; Eh
	18-Sep-2019	PhNCO	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	DZP; SZ	-3.61343158; Eh
	13-Jan-2021	/W2-Substrate-Assisted-Mech/W2-4wat 4H2O+W2O8H4-pNPP-TransitionState	Sanchez-Gonzalez, Angel	ADF; 2019	Transition state	BP86	TZP	-10.99910219; Eh

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