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

Search

previous
1
...
3106
3107
3108
3109
3110
3111
3112
...
10452
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Mar-2022	Cu-3O-2Ce3-31_36	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-854.92543521; eV
	25-Jun-2024	/Intermediates/Pt/100 C4H10N2_11	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-367.67343512; eV
	25-Jun-2024	/Intermediates/Rh/100 C4H10N2_23	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-416.55904357; eV
	25-Jun-2024	/Intermediates/Pt/100 C4H10N2_8	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-367.40001937; eV
	18-Jun-2024	/Transition_states/Pt/111 1021+0000-1011+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Improved Dimer Method	DFT	-	-
	25-Jun-2024	/Intermediates/Zn/10m10 CH4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	26-Aug-2024	geom133_nox_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1087.8395448; Eh
	25-Jun-2024	/Intermediates/Zn/0001 C2H5O2_1	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Au/110 O_4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Pd/111 2314-2214	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-

Results 31081-31090 of 104512 (Search time: 0.018 seconds).