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Showing results 6738 to 6757 of 93567 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
6-Sep-2024	/B3LYP/W W11O40-0H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
6-Sep-2024	/B3LYP/W W11O40-1H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
6-Sep-2024	/B3LYP/W W11O40-2H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
6-Sep-2024	/B3LYP/W W12O40-0H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
6-Sep-2024	/B3LYP/W W12O40-1H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
6-Sep-2024	/B3LYP/W W12O40-2H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
6-Sep-2024	/B3LYP/W W12O42-0H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
6-Sep-2024	/B3LYP/W W12O42-1H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
6-Sep-2024	/B3LYP/W W12O42-2H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
4-Sep-2023	b3lyp_NBO_H4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1140.0974033; Eh
13-Jul-2018	/B3LYPD3_calculations 1	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1740.99750973; Eh
13-Jul-2018	/B3LYPD3_calculations 2	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-615.810870096; Eh
13-Jul-2018	/B3LYPD3_calculations 3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1509.30203560; Eh
13-Jul-2018	/B3LYPD3_calculations 4	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1588.61959699; Eh
13-Jul-2018	/B3LYPD3_calculations 5	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-2904.39024100; Eh
13-Jul-2018	/B3LYPD3_calculations 7	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-2752.01733165; Eh
13-Jul-2018	/B3LYPD3_calculations alkyne	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-308.494717503; Eh
13-Jul-2018	/B3LYPD3_calculations Allylacetate	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-345.910038240; Eh
13-Jul-2018	/B3LYPD3_calculations c1	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1817.80421985; Eh
13-Jul-2018	/B3LYPD3_calculations c10	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1471.84615333; Eh

Showing results 6738 to 6757 of 93567 < previous next >