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

Search

previous
1
...
7214
7215
7216
7217
7218
7219
7220
...
10430
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Jul-2024	/Ni_111_adat CO+H2O	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-967.60949065; eV
	9-May-2024	/Pd/BS1/PCF3_3 A1	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-4285.26641860; Eh
	9-May-2024	/Pd/BS1/PCF3_3 TMTS	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-2197.93680877; Eh
	9-May-2024	/Pd/BS1/PCF3_3 OATS	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-4285.25200402; Eh
	9-May-2024	/Pd/BS1/PCF3_3 A5	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1945.52911656; Eh
	9-May-2024	/Pd/BS1/PCF3_3 A4	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1945.46072002; Eh
	9-May-2024	/Pd/BS1/PCF3_3 A0	Jover Modrego, Jesús	Gaussian; 09; AS64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-2836.39648509; Eh
	9-May-2024	/Pd/BS1/PMe3 A3	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1304.86706949; Eh
	9-May-2024	/Pd/BS1/PMe3 RETS	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1052.34971455; Eh
	6-Sep-2024	/PBE/Mo Mo07O31-12H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-

Results 72161-72170 of 104297 (Search time: 0.042 seconds).