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

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
29-Feb-2016	FCb-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-669.349863209; Eh
29-Feb-2016	TSb-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G**	-1998.44945781; Eh
24-Jul-2020	Mo4O13_2H_B3LYP	Petrus, Enric	ADF; 2019	Frequencies	B3LYP	TZP	-
10-Feb-2020	COOH_on_Pb_of_PbOdAu3p_111	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-164.12521465; eV
24-Jan-2020	/opt_freq/Ni/CH4 top	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-208.25595715; eV
29-Feb-2016	Int1b-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-1808.14445564; Eh
29-Feb-2016	TS1b-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D3	6-311G**	-1808.12953430; Eh
29-Feb-2016	Int1b-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-1808.14479720; Eh
24-Jul-2020	Mo5O16_2H_B3LYP	Petrus, Enric	ADF; 2019	Frequencies	B3LYP	TZP	-
24-Jul-2020	Mo5O16_1H_B3LYP	Petrus, Enric	ADF; 2019	Frequencies	B3LYP	TZP	-

Results 5201-5210 of 103928 (Search time: 0.006 seconds).