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Showing results 19683 to 19702 of 63313 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
22-Feb-2020	I	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2712.53262043; Eh
1-Apr-2022	I	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	GENECP	-11.5715753029; Eh
9-Feb-2021	I-A	Martín Torres, Inmaculada	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
9-Feb-2021	I-B	Martín Torres, Inmaculada	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
27-Feb-2018	I-C5-I3	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2211.83553530; Eh
27-Feb-2018	I-C5-I4	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2211.86784395; Eh
27-Feb-2018	I-C5-TS1	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-311++g**	-2211.81633783; Eh
27-Feb-2018	I-C6-I3	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2251.14887991; Eh
27-Feb-2018	I-C6-I4	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-311++g**	-2251.18053170; Eh
27-Feb-2018	I-C6-TS1	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-311++g**	-2251.12956385; Eh
26-Feb-2024	i-ch3-aupme3-ch3_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G SDD GENECP*	-688.217276464; Eh
5-Feb-2019	I-nega	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	SDD	-11.5726270541; Eh
21-Jul-2020	I-R	Jover Modrego, Jesús	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SVP	-10384.6447492; Eh
21-Jul-2020	I-R-ACN	Jover Modrego, Jesús	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SVP	-10517.3180091; Eh
27-Feb-2018	I-R5	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-246.637141303; Eh
27-Feb-2018	I-R6	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-285.950682802; Eh
8-Jan-2024	I-radical	Díaz Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	GENECP	-295.7836004; Eh
8-Jan-2024	I-radical-water	Díaz Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	GENECP	-295.785336; Eh
21-Jul-2020	I-S	Jover Modrego, Jesús	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SVP	-10384.6434197; Eh
21-Jul-2020	I-S-ACN	Jover Modrego, Jesús	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SVP	-10517.3177137; Eh

Showing results 19683 to 19702 of 63313 < previous next >