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Showing results 5934 to 5953 of 25648 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
22-Jul-2018	/G09/G09_P303/H2 H2	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-1.17475627714; Eh
22-Jul-2018	/G09/G09_P303/HNO3 HNO3	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-280.901855340; Eh
22-Jul-2018	/G09/G09_P303/Int Int	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G; SDD*	-2961.01312432; Eh
22-Jul-2018	/G09/G09_P303/NO3 NO3	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-280.462693957; Eh
22-Jul-2018	/G09/G09_P303/Product Product	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G; SDD*	-2959.73691550; Eh
22-Jul-2018	/G09/G09_P303/Py Py	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-248.306049404; Eh
22-Jul-2018	/G09/G09_P303/UO2_2NO3_2H2O UO2_2NO3_2H2O	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G; SDD*	-1341.24131439; Eh
22-Jul-2018	/G09/G09_P303/UO2_NO3_2H2O UO2_NO3_2H2O	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G; SDD*	-1060.71341943; Eh
22-Jul-2018	/G09/G09_P303/UO2_OH_NO3_H2O UO2_OH_NO3_H2O	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G; SDD*	-1060.29703069; Eh
22-Jul-2018	/G09/G09_P303/Water Water	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-76.4308447956; Eh
15-Jan-2020	/G09/UO2_2NO3_xH2O/UO2_2H2O UO2_2H2O	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GEN*	-1341.2377265; Eh
15-Jan-2020	/G09/UO2_2NO3_xH2O/UO2_3H2O UO2_3H2O	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GEN*	-1417.6626273; Eh
15-Jan-2020	/G09/UO2_2NO3_xH2O/UO2_H2O UO2_H2O	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GEN*	-1264.7817836; Eh
15-Jan-2020	/G09/UO2_2OH_xH2O/UO2_2H2O UO2_2H2O	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GEN*	-932.245820088; Eh
15-Jan-2020	/G09/UO2_2OH_xH2O/UO2_3H2O UO2_3H2O	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GEN*	-1008.68549771; Eh
15-Jan-2020	/G09/UO2_2OH_xH2O/UO2_H2O UO2_H2O	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GEN*	-855.799503896; Eh
15-Jan-2020	/G09/UO2_H2Ox/UO2_4H2O UO2_4H2O	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GEN*	-933.076176788; Eh
15-Jan-2020	/G09/UO2_H2Ox/UO2_5H2O UO2_5H2O	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GEN*	-1009.53145877; Eh
15-Jan-2020	/G09/UO2_H2Ox/UO2_6H2O UO2_6H2O	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GEN*	-1085.96838323; Eh
15-Jan-2020	/G09/UO2_NO3_xH2O/UO2_2H2O UO2_2H2O	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GEN*	-1060.71341943; Eh

Showing results 5934 to 5953 of 25648 < previous next >