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

Search

previous
1
...
104
105
106
107
108
109
110
...
10014
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Jul-2022	/frequencies frq-OD-Cu-263-CH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-1885.77272700; eV
	10-Jul-2022	/frequencies frq-OD-Cu-263-OH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-1885.10249586; eV
	10-Jul-2022	/frequencies frq-OD-Cu-263-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-1889.98990544; eV
	10-Jul-2022	/solvation sol-off-Cu(100)-p(3x3)-HCOOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-343.48580367; eV
	11-Jul-2022	/redCO2 OD-Cu-261-OCHCH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1910.74907557; eV
	10-Jul-2022	/solvation sol-off-Cu(100)-p(3x3)-CO3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-343.77671091; eV
	10-Jul-2022	/solvation sol-off-OD-Cu-254-CH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1845.70540530; eV
	10-Jul-2022	/solvation sol-on-Cu(100)-p(3x3)-CO3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-344.30449916; eV
	10-Jul-2022	/solvation sol-on-OD-Cu-254-CH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1846.19707664; eV
	11-Jul-2022	/redCO2 OD-Cu-261-COCOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1908.57107356; eV

Results 1061-1070 of 100136 (Search time: 0.004 seconds).