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

Search

previous
1
...
3070
3071
3072
3073
3074
3075
3076
...
10452
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Feb-2024	ch3c6h4ome-ph2-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-728.755720895; Eh
	1-Mar-2022	Rh-4O-2Ce3-33_35	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-858.53007583; eV
	1-Mar-2022	Rh-4O-2Ce3-30_35	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-858.49761485; eV
	4-Sep-2023	pbepbeSP_Q7	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBEPBE	6-311+G(D,P) SDD GENECP	-1138.9841002; Eh
	26-Feb-2024	ts-ph2-ch3-rhmincomplex_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G SDD GENECP*	-1596.19641913; Eh
	10-Jul-2022	/solvation sol-off-OD-Cu-254-HOCCOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1872.01133937; eV
	10-Jul-2022	/solvation sol-off-OD-Cu-254-OCCHO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1868.55148376; eV
	10-Jul-2022	/solvation sol-off-OD-Cu-254-CHO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1852.50500622; eV
	10-Jul-2022	/solvation sol-on-OD-Cu-254-OCCHOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1873.16586645; eV
	10-Jul-2022	/solvation sol-on-OD-Cu-254-OCCHO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1869.12437839; eV

Results 30721-30730 of 104512 (Search time: 0.018 seconds).