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

Search

previous
1
...
1776
1777
1778
1779
1780
1781
1782
...
10353
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Jun-2020	i481107	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-196.55042735; eV
	30-Jun-2020	i481208	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-197.80371857; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3cl ch3cl-ncch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-311+G(D)	-674.687581147; Eh
	30-Sep-2021	/DCM/EG_LG_DCM oTf_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-961.807051750; Eh
	29-Jun-2020	g261101	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-46.97239599; eV
	1-Mar-2022	Cu-4O-1Ce3-35	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-854.43279105; eV
	1-Mar-2022	Pt-4O-1Ce3-36	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-857.54349380; eV
	18-Feb-2021	/Isopropylbenzene TS_Decomp	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.506337253; Eh
	18-Feb-2021	/Isopropylbenzene tBuOH	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-233.676840115; Eh
	18-Feb-2021	/Isopropylbenzene CO2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-188.576807742; Eh

Results 17781-17790 of 103529 (Search time: 0.011 seconds).