ioChem-BD Browse - UdG: Browsing Browse

Browsing by Subject Oxidation

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:

Showing results 1 to 20 of 36 next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
16-Dec-2020	frq_c1_1_1	Swart, Marcel	ADF; 2019; 304	Single point	S12g-x PBEc	TZ2P	-
16-Dec-2020	frq_c1_1_3	Swart, Marcel	ADF; 2019; 304	Single point	S12g-x PBEc	TZ2P	-
16-Dec-2020	frq_c1_1_5	Swart, Marcel	ADF; 2019; 304	Single point	S12g-x PBEc	TZ2P	-
16-Dec-2020	frq_c2_2_1	Swart, Marcel	ADF; 2019; 304	Single point	S12g-x PBEc	TZ2P	-
16-Dec-2020	frq_c2_2_3	Swart, Marcel	ADF; 2019; 304	Single point	S12g-x PBEc	TZ2P	-
16-Dec-2020	frq_c2_2_5	Swart, Marcel	ADF; 2019; 304	Single point	S12g-x PBEc	TZ2P	-
27-Sep-2021	KO2m_freq	D’Amore, Lorenzo	ADF;	Single point	BP86	TZP; DZP	-
27-Sep-2021	KO2m_tddft	D’Amore, Lorenzo	ADF;	Single point	S12g-x PBEc	TZ2P	-
27-Sep-2021	KO2mT_freq	D’Amore, Lorenzo	ADF;	Single point	BP86	TZP; DZP	-
27-Sep-2021	LiO2m_freq	D’Amore, Lorenzo	ADF;	Single point	BP86	TZP; DZP	-
27-Sep-2021	LiO2m_tddft	D’Amore, Lorenzo	ADF;	Single point	S12g-x PBEc	TZ2P	-
27-Sep-2021	LiO2mT_freq	D’Amore, Lorenzo	ADF;	Single point	BP86	TZP; DZP	-
16-Dec-2020	moss_c1_1_1	Swart, Marcel	ADF; 2019; 304	Single point	S12g-x PBEc	TZ2P	-
16-Dec-2020	moss_c1_1_3	Swart, Marcel	ADF; 2019; 304	Single point	S12g-x PBEc	TZ2P	-
16-Dec-2020	moss_c1_1_5	Swart, Marcel	ADF; 2019; 304	Single point	S12g-x PBEc	TZ2P	-
16-Dec-2020	moss_c2_2_1	Swart, Marcel	ADF; 2019; 304	Single point	S12g-x PBEc	TZ2P	-
16-Dec-2020	moss_c2_2_3	Swart, Marcel	ADF; 2019; 304	Single point	S12g-x PBEc	TZ2P	-
16-Dec-2020	moss_c2_2_5	Swart, Marcel	ADF; 2019; 304	Single point	S12g-x PBEc	TZ2P	-
27-Sep-2021	NaO2m_freq	D’Amore, Lorenzo	ADF;	Single point	BP86	TZP; DZP	-
27-Sep-2021	NaO2m_tddft	D’Amore, Lorenzo	ADF;	Single point	S12g-x PBEc	TZ2P	-

Showing results 1 to 20 of 36 next >