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Showing results 3141 to 3160 of 3842 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Sep-2016	quan1	Gaggioli, Carlo Alberto	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-499.814153210; Eh
22-Oct-2020	RC_C60	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM062X	CC-PVTZ	-3471.3052608; Eh
22-Oct-2020	RC_C60	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM062X	CC-PVTZ	-3471.3052608; Eh
22-Oct-2020	RC_C60	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM062X	CC-PVTZ	-3471.3052608; Eh
22-Oct-2020	RC_C70_alpha	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM062X	CC-PVTZ	-3852.4295114; Eh
22-Oct-2020	RC_C70_alpha	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM062X	CC-PVTZ	-3852.4295114; Eh
22-Oct-2020	RC_C70_alpha	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM062X	CC-PVTZ	-3852.4295114; Eh
22-Oct-2020	RC_C70_alpha_bis	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM062X	CC-PVTZ	-3852.4305165; Eh
22-Oct-2020	RC_C70_alpha_bis	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM062X	CC-PVTZ	-3852.4305165; Eh
22-Oct-2020	RC_C70_alpha_bis	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM062X	CC-PVTZ	-3852.4305165; Eh
22-Oct-2020	RC_C70_beta	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM062X	CC-PVTZ	-3852.4302754; Eh
22-Oct-2020	RC_C70_beta	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM062X	CC-PVTZ	-3852.4302754; Eh
22-Oct-2020	RC_C70_beta	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RM062X	CC-PVTZ	-3852.4302754; Eh
23-Jul-2021	Reactant_complex	montilla, marc	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RrevTPSSrevTPSS	DEF2TZVP	-2792.0313051; Eh
20-Sep-2021	reactant_TS_C2PW	Borowski, Tomasz	Gaussian; 16; ES64L-G16RevA.03	Single point TS	RwB97XD	DEF2TZVP	-1163.90326700; Eh
20-Sep-2021	reactant_TS_C2PWB	Borowski, Tomasz	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	DEF2TZVP	-1163.89927879; Eh
20-Sep-2021	reactant_TS_C4PW	Borowski, Tomasz	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	DEF2TZVP	-1163.89874663; Eh
20-Sep-2021	reactant_TS_C4PWB	Borowski, Tomasz	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	DEF2TZVP	-1163.91028275; Eh
26-Oct-2022	Rh-catalyst	vila, jordi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	CC-PVTZ GEN	-4128.6342944; Eh
18-Oct-2023	RhH2	diaz, alex	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-2644.57753104; Eh

Showing results 3141 to 3160 of 3842 < previous next >