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Showing results 6450 to 6469 of 62999 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
27-Feb-2018	Br-spiroC5-TS4a	Ni, Shaofei	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2444.82095743; Eh
27-Feb-2018	Br-spiroC5-TS4b	Ni, Shaofei	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2444.80453794; Eh
27-Feb-2018	Br-spiroC5-TS4c	Ni, Shaofei	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2444.81023087; Eh
27-Feb-2018	Br-spiroC5-TS4d	Ni, Shaofei	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2444.81869150; Eh
8-Jan-2024	Br2	Díaz Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GEN	-5148.4584735; Eh
8-Jan-2024	Br2-water	Díaz Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GEN	-5148.4547227; Eh
10-Jan-2020	br_anion	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RM062X	6-311+G(D,P)	-2574.34314498; Eh
10-Jan-2020	br_anion	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RM062X	6-311+G(D,P)	-2574.30981246; Eh
10-Jan-2020	br_anion	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-0.135334432510; Eh
10-Jan-2020	br_anion	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RPM6	VSTO-6G ZDO	-0.176011816508; Eh
10-Jan-2020	br_anion	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Single point TS	-	VSTO-6G ZDO	-0.180405083024; Eh
10-Jan-2020	br_anion	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-0.146559693852; Eh
30-Apr-2019	Br_c1	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-25424.0560075; Eh
30-Apr-2019	Br_c1F	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-25424.0474662; Eh
30-Apr-2019	Br_c2	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-25424.0805891; Eh
30-Apr-2019	Br_c2F	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-25424.064633; Eh
30-Apr-2019	Br_c2p	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-25424.079236; Eh
30-Apr-2019	Br_c2S	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-25424.0618721; Eh
30-Apr-2019	Br_c3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-25424.0976435; Eh
30-Apr-2019	Br_c4	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-25424.1080282; Eh

Showing results 6450 to 6469 of 62999 < previous next >