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Showing results 5273 to 5292 of 63196 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
21-Jun-2019	/B2O4(C2H4)2 tetraB	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311G**	-637.995651822; Eh
21-Jun-2019	/B2O4(C2H4)2 tetraB2	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-657.867856224; Eh
21-Jun-2019	/B2O4(C2H4)2 tetraBCs	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-657.862031635; Eh
21-Jun-2019	/B2O4(C2H4)2 TS1	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-1015.33408349; Eh
21-Jun-2019	/B2O4(C2H4)2 TS2	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-1827.39268439; Eh
21-Jun-2019	/B2O4(C2H4)2 TS3B-C	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	LanL2DZ; 6-311G**	-1289.39148544; Eh
21-Jun-2019	/B2O4(C2H4)2 TS3C-OCs	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-1289.40171757; Eh
21-Jun-2019	/B2O4(C2H4)2 TS3CsB-C	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-1289.41671489; Eh
21-Jun-2019	/B2O4(C2H4)2 TS41	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-1269.54048309; Eh
21-Jun-2019	/B2O4(C2H4)2 TS42	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-1269.52584924; Eh
21-Jun-2019	/B2O4(C2H4)2 TS4CsB-O	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-1289.42429991; Eh
21-Jun-2019	/B2O4(C2H4)2 TS4CsC-B	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-1289.40034268; Eh
21-Jun-2019	/B2O4(C2H4)2 TS4CsO_B	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-1289.42818600; Eh
21-Jun-2019	/B2O4(C2H4)2 TS4CsO_Bafter	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1289.45827704; Eh
21-Jun-2019	/B2O4(C2H4)2 TSiso	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-1269.50469352; Eh
27-Feb-2018	B2pin2	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-507.994161667; Eh
30-Aug-2019	B2pin2	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311G(D,P)	-508.161166289; Eh
21-Oct-2016	b3	García Muelas, Rodrigo	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	-	-
26-Mar-2018	B3	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	PBE	-	-708.98372881; eV
4-Sep-2023	B3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-869.595431384; Eh

Showing results 5273 to 5292 of 63196 < previous next >