ioChem-BD Browse - Institute of Chemical Research of Catalonia: Browsing Browse

Browsing by Author Kuniyil, Rositha

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 21 to 40 of 163 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
26-Apr-2017	7a	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d)	-1234.68129499; Eh
26-Apr-2017	7b	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d); LANL2DZ	-2268.16775666; Eh
26-Apr-2017	8a	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d)	-1234.67035132; Eh
26-Apr-2017	8b	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d); LANL2DZ	-2268.16444622; Eh
26-Apr-2017	9	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d)	-535.011457646; Eh
26-Apr-2017	9a	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d)	-1234.63581716; Eh
26-Apr-2017	9b	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d); LANL2DZ	-2268.14644434; Eh
31-Aug-2016	aniline	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	-	-287.391810773; Eh
26-Apr-2017	co2	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d)	-188.480847770; Eh
31-Aug-2016	co2	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	-	-188.471959914; Eh
29-Jan-2018	co2	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d)	-188.471959860; 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	D_nap	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d)	-1230.95522540; Eh
26-Apr-2017	dmf	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d)	-248.368009832; Eh
26-Apr-2017	flouride	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d)	-99.9474079937; Eh
26-Apr-2017	fsime2ph	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d)	-700.615866293; Eh
26-Apr-2017	fsime3	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d)	-509.022881856; Eh
26-Apr-2017	H2O	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d)	-76.3889040602; Eh
26-Apr-2017	H3O+	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d)	-76.7673119194; Eh
29-Jan-2018	M1	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d)	-461.939308683; Eh

Showing results 21 to 40 of 163 < previous next >