ioChem-BD Browse - Universitat Rovira i Virgili: Search

Search

previous
1
2
3
4
...
50
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-Dec-2020	Gd_crystal	Wang, Fei	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-6797.92785858; eV
	21-Dec-2020	La_crystal	Wang, Fei	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-6786.36593353; eV
	17-Dec-2023	ts5_scan_176	Strugovshchikov, Evgenii	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-309.32307843; eV
	17-Dec-2023	ts4_scan_223	Strugovshchikov, Evgenii	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-309.76443004; eV
	17-Dec-2023	ts9_scan_128	Strugovshchikov, Evgenii	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-309.20045707; eV
	17-Dec-2023	ts9_scan_158	Strugovshchikov, Evgenii	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-308.90682626; eV
	17-Dec-2023	ts5_scan_146	Strugovshchikov, Evgenii	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-309.15406071; eV
	17-Dec-2023	C1_H_act_scan_103	Strugovshchikov, Evgenii	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-310.09226726; eV
	17-Dec-2023	ts5_scan_206	Strugovshchikov, Evgenii	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-309.65778055; eV
	17-Dec-2023	ts2_scan_104	Strugovshchikov, Evgenii	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-310.08994039; eV

Results 1-10 of 495 (Search time: 0.0 seconds).