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Showing results 4208 to 4227 of 16918 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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
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
27-Feb-2018	I1	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-1944.29046348; Eh
30-Aug-2018	I1	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31g(d); sdd	-730.850341693; Eh
20-Jul-2017	I12-Me	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ; 6-31G(d)	-2233.91009738; Eh
18-Jul-2018	I1_TpAgTHF	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g; lanl2dz*	-4454.55532093; Eh
27-Feb-2018	I2	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-1965.18037703; Eh
30-Aug-2018	I2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31g(d); sdd	-616.970565543; Eh
18-Jul-2018	I2_TpAg	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g; lanl2dz*	-4222.22973916; Eh
30-Aug-2018	I3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31g(d); sdd	-828.167872685; Eh
18-Jul-2018	I3_TpAg(N2CHCO2Et)	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g; lanl2dz*	-4637.93935649; Eh
30-Aug-2018	I4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31g(d); sdd	-751.729896739; Eh
18-Jul-2018	I4_TpAg=carbene	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g; lanl2dz*	-4528.44874152; Eh
18-Jul-2018	I5_TpAgcarbene(CH4)	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g; lanl2dz*	-4568.94464288; Eh

Showing results 4208 to 4227 of 16918 < previous next >