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

Search

previous
1
...
3068
3069
3070
3071
3072
3073
3074
...
10452
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-Jul-2022	/redCO2 OD-Cu-254-CO3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1904.65130751; eV
	6-Feb-2025	/FASnI3_Imm2 OPT	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Geometry optimization	DFT	-	-453.73805880; eV
	4-Aug-2022	/Sampling pris-4O-surfvac-2ce3-pos_28_33-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-843.71966641; eV
	4-Aug-2022	/Sampling pris-4O-surfvac-2ce3-pos_30_31-k3x3	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-843.91136974; eV
	19-Mar-2026	/AsMo As01Mo12O40-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-16.17794054; Eh
	25-Jun-2024	/Intermediates/Os/0001 CO2	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	4-Aug-2022	/Sampling pris-2O-surfvac-2ce3_subspol-pos_22_25-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-844.37584707; eV
	4-Aug-2022	/Sampling pris-2O-surfvac-2ce3_subspol-pos_23_24-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-844.30030540; eV
	4-Aug-2022	/Sampling pris-2O-surfvac-2ce3_subspol-pos_26_27-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-844.09769995; eV
	4-Aug-2022	/Sampling pris-2O-surfvac-2ce3_subspol-pos_23_26-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-844.16487857; eV

Results 30701-30710 of 104512 (Search time: 0.017 seconds).