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

Search

previous
1
...
1779
1780
1781
1782
1783
1784
1785
...
10452
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Jan-2019	/Gas_Opt/B3LYP/IC IC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	6-311G**	-1491.14619951; Eh
	30-Jan-2019	/Gas_Opt/B3LYP/Reactants/Iodide Iodide	González Fabra, Joan	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	-	-11.4721100599; Eh
	6-May-2019	CP-1Pd-i04	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1087.67676991; eV
	30-Jan-2019	/Gas_Opt/B3LYP/Int2_l Int2_l	González Fabra, Joan	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	6-311G**	-1691.31771559; Eh
	30-Jan-2019	/Gas_Opt/B3LYP/Reactants/CO2 CO2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-188.641138787; Eh
	30-Jan-2019	/Gas_Opt/B3LYP/Int1/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311G**	-1502.732974; Eh
	6-May-2019	CP-1Pd-i38	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1104.29612697; eV
	6-May-2019	CP-1Pd-i26	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1125.08054441; eV
	6-May-2019	CP-1Pd-i21	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1119.76980131; eV
	6-May-2019	CP-1Pd-i31	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1112.20715477; eV

Results 17811-17820 of 104512 (Search time: 0.011 seconds).