ioChem-BD Browse - Institute of Chemical Research of Catalonia: A Domino Process towards Functionally Dense Quaternary Carbons through Pd-Catalyzed Decarboxylative Csp3-Csp3 Bond Formation

A Domino Process towards Functionally Dense Quaternary Carbons through Pd-Catalyzed Decarboxylative Csp3-Csp3 Bond Formation Collection home page

Share - copy and redistribute the material in any medium or format. Adapt - remix, transform, and build upon the material for any purpose, even commercially. The licensor cannot revoke these freedoms as long as you follow the license terms.

Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-62

No other publication derived

Browse

Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 73

next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
29-Jan-2018	t9´	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-3197.68978105; Eh
29-Jan-2018	t8´_nap	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-3504.75286077; Eh
29-Jan-2018	t8´	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-3197.69348232; Eh
29-Jan-2018	t_2-2a_nap	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31g(d); SDD	-3077.72356294; Eh
29-Jan-2018	t_2-2a	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31g(d); SDD	-2924.19507973; Eh
29-Jan-2018	t11´_nap	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-3504.75768492; Eh
29-Jan-2018	t11´	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-3197.69858001; Eh
29-Jan-2018	t10´_nap	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-3504.75381686; Eh
29-Jan-2018	t10´	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-3197.69270090; Eh
29-Jan-2018	t9´_nap	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-3504.75103608; Eh
29-Jan-2018	t2_nap	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-3077.73994882; Eh
29-Jan-2018	D_nap	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d)	-1230.95522540; Eh
29-Jan-2018	t2a	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-2924.20195268; Eh
29-Jan-2018	D	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d)	-923.902308690; Eh
29-Jan-2018	t2	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-2924.21028595; Eh
29-Jan-2018	M2´_nap	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d)	-615.483745571; Eh
29-Jan-2018	t_10´-11´	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31g(d); SDD	-3197.68406091; Eh
29-Jan-2018	M2_nap	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d)	-615.486637560; Eh
29-Jan-2018	t_10´-11´_nap	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D	6-31g(d); SDD	-3504.74410128; Eh
29-Jan-2018	t12´_nap	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-3504.75359055; Eh