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Showing results 3032 to 3051 of 4618 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
13-Sep-2021	methoxyethene-endo-p-R	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-573.1415637; Eh
13-Sep-2021	methoxyethene-endo-p-TS	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-573.1072566; Eh
13-Sep-2021	methoxyethene-endo-R	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-573.1405979; Eh
13-Sep-2021	methoxyethene-endo-TS	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-573.1087621; Eh
13-Sep-2021	methoxyethene-exo-p-R	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-573.1413043; Eh
13-Sep-2021	methoxyethene-exo-p-TS	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-573.1075409; Eh
13-Sep-2021	methoxyethene-exo-R	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-573.1392053; Eh
13-Sep-2021	methoxyethene-exo-TS	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-573.1075954; Eh
28-Jul-2022	min_RR	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	UB3LYP	DEF2SVP	-4199.99006817; Eh
28-Jul-2022	min_SS	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	UB3LYP	DEF2SVP	-4199.99747376; Eh
26-Apr-2023	minRR_correct	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	DEF2SVP	-4199.9940767; Eh
4-Oct-2021	/monocopper monoCu_A_frq	Swart, Marcel	ADF; 2017	Single point	S12g-x PBEc	TZ2P	-
4-Oct-2021	/monocopper monoCu_A_opt	Swart, Marcel	ADF; 2017	Single point Quild	S12g-x PBEc	TZ2P	-
4-Oct-2021	/monocopper monoCu_Aox_frq	Swart, Marcel	ADF; 2017	Single point	S12g-x PBEc	TZ2P	-
4-Oct-2021	/monocopper monoCu_Aox_opt	Swart, Marcel	ADF; 2017	Single point Quild	S12g-x PBEc	TZ2P	-
4-Oct-2021	/monocopper monoCu_B_frq	Swart, Marcel	ADF; 2017	Single point	S12g-x PBEc	TZ2P	-
4-Oct-2021	/monocopper monoCu_B_opt	Swart, Marcel	ADF; 2017	Single point Quild	S12g-x PBEc	TZ2P	-
4-Oct-2021	/monocopper monoCu_B_uv	Swart, Marcel	ADF; 2017	Single point	S12g-x PBEc	TZ2P	-
4-Oct-2021	/monocopper monoCu_Balt_frq	Swart, Marcel	ADF; 2017	Single point	S12g-x PBEc	TZ2P	-
4-Oct-2021	/monocopper monoCu_Balt_opt	Swart, Marcel	ADF; 2017	Single point Quild	S12g-x PBEc	TZ2P	-

Showing results 3032 to 3051 of 4618 < previous next >