ioChem-BD Browse - Barcelona Supercomputing Center: Browsing Browse

Browsing by Author DeSnoo, William

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 94 next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
5-Jul-2023	1c	DeSnoo, William	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-470.236356899; Eh
5-Jul-2023	3c	DeSnoo, William	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-470.250777117; Eh
5-Jul-2023	A	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	DEF2SVP	-7963.60878400; Eh
29-Aug-2023	A	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-1384.63614951; Eh
29-Aug-2023	A_Dia	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-1384.63363977; Eh
29-Aug-2023	A_Reg	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-1384.64031426; Eh
24-Oct-2022	Allene	DeSnoo, William	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	DEF2SVP	-116.5677179; Eh
29-Aug-2023	Aniline_ZnCl2Cs2F2_Hydrogen_Iodide	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RPBE1PBE	DEF2SVP	-3524.25475352; Eh
5-Jul-2023	B	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	DEF2SVP	-7963.60303733; Eh
29-Aug-2023	B	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-1384.67287913; Eh
29-Aug-2023	B_Dia	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-1384.66159973; Eh
29-Aug-2023	B_Reg	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-1384.65132039; Eh
24-Oct-2022	Biphenyl	DeSnoo, William	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	DEF2SVP	-462.971914; Eh
5-Jul-2023	C	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	DEF2SVP	-7963.58994323; Eh
29-Aug-2023	C	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-1384.68878258; Eh
28-Oct-2022	C2_HOOH	DeSnoo, William	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	DEF2SVP	-151.4121117; Eh
28-Oct-2022	C2h_trans_ethylene_dibromide	DeSnoo, William	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	DEF2SVP	-5225.0653527; Eh
28-Oct-2022	C2v_h2o	DeSnoo, William	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	DEF2SVP	-76.3573455; Eh
14-Nov-2023	Cl_HNEt3	DeSnoo, William	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-752.416150440; Eh
5-Jul-2023	D	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	DEF2SVP	-7963.59755433; Eh

Showing results 1 to 20 of 94 next >