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Browsing by Author Mai, Timothy

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Showing results 1 to 8 of 8

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-Dec-2023	AKG-NADP_Adduct_	Mai, Timothy	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	GEN	-1520.91722561; Eh
	5-Dec-2023	NADP_opt+freq	Mai, Timothy	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	GEN	-951.924881879; Eh
	5-Dec-2023	TCEP-NADP_Adduct_BSSE	Mai, Timothy	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-951.7601253; Eh
	5-Dec-2023	TCEP-NADP_Final_Adduct_	Mai, Timothy	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	GEN	-2173.08914915; Eh
	5-Dec-2023	TCEP-NADP_TS_Adduct_BSSE_	Mai, Timothy	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-951.8007612; Eh
	5-Dec-2023	TCEP-NADP_TS_Adduct_freq	Mai, Timothy	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-2173.07620625; Eh
	5-Dec-2023	TCEP-NADP_TS_Adduct_opt	Mai, Timothy	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	GEN	-2173.07620625; Eh
	5-Dec-2023	TCEP_opt+freq	Mai, Timothy	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-1221.14407683; Eh

Showing results 1 to 8 of 8