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Showing results 6210 to 6229 of 62999 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
30-May-2021	/benchmarking/wB97X_D_6_311+Gdp Nidppf2	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RwB97XD	6-311+G(D,P) GENECP	-8026.0897768; Eh
20-Mar-2024	Benzaldehyde	Garay Ruiz, Diego	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	CC-PVTZ	-345.7153507; Eh
8-Mar-2018	Benzene	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311+G**	-232.225533473; Eh
18-Feb-2021	/Benzene Carbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.533898698; Eh
18-Feb-2021	/Benzene CO2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-188.576972348; Eh
18-Feb-2021	/Benzene Peroxyformate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-422.133167658; Eh
18-Feb-2021	/Benzene Py	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-248.260184595; Eh
18-Feb-2021	/Benzene Py_Add_Prod	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.499964535; Eh
18-Feb-2021	/Benzene Reactive_Complex	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.400712093; Eh
18-Feb-2021	/Benzene tBuOH	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-233.677273341; Eh
18-Feb-2021	/Benzene TS_Decomp	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.506865806; Eh
18-Feb-2021	/Benzene TS_Peroxo_Break	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.348512272; Eh
18-Feb-2021	/Benzene TS_Py_Addition	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.485675983; Eh
30-Aug-2018	benzylalcohol	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31g(d)	-346.771318955; Eh
18-Feb-2021	/BenzylAlcohol Carbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.534679674; Eh
18-Feb-2021	/BenzylAlcohol CO2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-188.572913587; Eh
18-Feb-2021	/BenzylAlcohol Peroxyformate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-422.135809248; Eh
18-Feb-2021	/BenzylAlcohol Py	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-248.260646244; Eh
18-Feb-2021	/BenzylAlcohol Py_Add_Prod	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.502606788; Eh
18-Feb-2021	/BenzylAlcohol Reactive_Complex	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.406064381; Eh

Showing results 6210 to 6229 of 62999 < previous next >