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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-Oct-2019	/OPTFREQ TS_A1A2	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-2368.75661508; Eh
3-Oct-2019	/OPTFREQ A2	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-2368.80180085; Eh
3-Oct-2019	/OPTFREQ A5	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-4655.31768091; Eh
3-Oct-2019	/OPTFREQ B2	Artigas, Albert	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-4655.26763460; Eh
3-Oct-2019	/OPTFREQ A1	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-2368.78402958; Eh
8-Oct-2019	alledo03	Lledó, Agustí	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RB3LYP	-	-
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-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-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-exo-p-TS	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-573.1075409; Eh

Results 201-210 of 447 (Search time: 0.001 seconds).