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Showing results 6315 to 6334 of 63063 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-Nov-2021	bimnme2-pdhph32_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-1273.259144; Eh
20-Nov-2021	bimnme2-pdph3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-929.632295747; Eh
20-Nov-2021	bimnme2-pdph3_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-929.6416039; Eh
20-Nov-2021	bimnme2-zrcl5	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-2807.03285245; Eh
20-Nov-2021	bimnme2-zrcl5_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-2807.1168872; Eh
20-Nov-2021	bimnme2b3lyp	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G GENECP*	-458.473671282; Eh
20-Nov-2021	bimnme2b3lyp_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G GENECP*	-458.4830303; Eh
22-Dec-2021	/BindingMode/Common Hf-OH	Garay Ruiz, Diego	ADF; 2016	Single point	PBE	TZ2P	-
22-Dec-2021	/BindingMode/Common Hf-OR-tBu	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-
22-Dec-2021	/BindingMode/Common HOH	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-
22-Dec-2021	/BindingMode/Common HOOH	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-
22-Dec-2021	/BindingMode/Common Ti-OH	Garay Ruiz, Diego	ADF; 2016	Single point	PBE	TZ2P	-
22-Dec-2021	/BindingMode/Common Ti-OR-tBu	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-
22-Dec-2021	/BindingMode/Hf in_CmOOH_Me	Garay Ruiz, Diego	ADF; 2016	Transition state	PBE	TZ2P	-21.11129639; Eh
22-Dec-2021	/BindingMode/Hf in_CmOOH_tBu	Garay Ruiz, Diego	ADF; 2016	Transition state	PBE	TZ2P	-
22-Dec-2021	/BindingMode/Hf in_HOOH_Me	Garay Ruiz, Diego	ADF; 2016	Transition state	PBE	TZ2P	-
22-Dec-2021	/BindingMode/Hf out_CmOOH_Me	Garay Ruiz, Diego	ADF; 2016	Transition state	PBE	TZ2P	-
22-Dec-2021	/BindingMode/Hf out_CmOOH_tBu	Garay Ruiz, Diego	ADF; 2016	Transition state	PBE	TZ2P	-
22-Dec-2021	/BindingMode/Hf out_HOOH_Me	Garay Ruiz, Diego	ADF; 2016	Transition state	PBE	TZ2P	-
22-Dec-2021	/BindingMode/Ti in_CmOOH_Me	Garay Ruiz, Diego	ADF; 2016	Transition state	PBE	TZ2P	-21.05263522; Eh

Showing results 6315 to 6334 of 63063 < previous next >