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Browsing by Author Sangita, Kachhap

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
24-Jun-2020	Neomorphinone	Sangita, Kachhap	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVP	-1092.2951209; Eh
24-Jun-2020	Neopinone	Sangita, Kachhap	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVP	-1169.6772056; Eh
24-Jun-2020	o-E-TS4	Sangita, Kachhap	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVP	-1092.2443926; Eh
24-Jun-2020	o-Enol-1	Sangita, Kachhap	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVP	-1130.3623787; Eh
24-Jun-2020	o-Enol-2	Sangita, Kachhap	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVP	-1092.2692215; Eh
24-Jun-2020	o-H-TS3	Sangita, Kachhap	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVP	-1130.3343294; Eh
25-Jun-2020	o-Hemiacetal	Sangita, Kachhap	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVP	-1130.3729546; Eh
24-Jun-2020	ori-E-P	Sangita, Kachhap	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	95.572316; Eh
24-Jun-2020	ori-E-S	Sangita, Kachhap	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	0.419501; Eh
24-Jun-2020	ori-Int	Sangita, Kachhap	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	81.8990776; Eh
24-Jun-2020	ori-TS1	Sangita, Kachhap	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	5.5361815; Eh
24-Jun-2020	ori-TS2	Sangita, Kachhap	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	81.6335023; Eh
24-Jun-2020	t-E-TS4	Sangita, Kachhap	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVP	-1131.5851117; Eh
24-Jun-2020	t-Enol-1	Sangita, Kachhap	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVP	-1169.6772056; Eh
24-Jun-2020	t-Enol-2	Sangita, Kachhap	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	DEF2SVP	-1130.32673; Eh
24-Jun-2020	t-H-TS3	Sangita, Kachhap	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVP	-1169.6416824; Eh
24-Jun-2020	t-Hemiacetal	Sangita, Kachhap	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVP	-1169.6801743; Eh
24-Jun-2020	thb-E-P	Sangita, Kachhap	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-173.7680735; Eh
24-Jun-2020	thb-E-S	Sangita, Kachhap	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-250.1753418; Eh
24-Jun-2020	thb-Int	Sangita, Kachhap	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; AMBER	DUMMY MIXED	-171.8838156; Eh

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