ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
3
4
5
...
8
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Aug-2021	/Model_System/Models CuO	Vidal López, Anna	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jul 31 2018 12:28:05) complex	Geometry optimization	DFT	-	-10.37957021; eV
	27-Aug-2021	/Model_System/Models Cu	Vidal López, Anna	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jul 31 2018 12:28:05) complex	Geometry optimization	DFT	-	-2.56470513; eV
	27-Aug-2021	/Model_System/Bader CO-Model5	Vidal López, Anna	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jul 31 2018 12:28:05) complex	Single point	DFT	-	-255.08484320; eV
	27-Aug-2021	/Model_System/Bader CO-Model4	Vidal López, Anna	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex	Single point	DFT	-	-248.30932129; eV
	27-Aug-2021	/Model_System/Bader CO-Model2	Vidal López, Anna	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jul 31 2018 12:28:05) complex	Single point	DFT	-	-220.87120021; eV
	27-Aug-2021	/Model_System/Bader CO-Model3	Vidal López, Anna	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex	Single point	DFT	-	-241.77839176; eV
	27-Aug-2021	/Model_System/Bader CO-Model1	Vidal López, Anna	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex	Single point	DFT	-	-206.83917784; eV
	27-Aug-2021	/Model_System/Frequences/BEEF_vdW H+Model1	Vidal López, Anna	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex	Frequencies	DFT	-	-198.04360409; eV
	27-Aug-2021	/Model_System/Frequences/BEEF_vdW H+Model4	Vidal López, Anna	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex	Frequencies	DFT	-	-239.15985679; eV
	27-Aug-2021	/Model_System/Frequences/BEEF_vdW H+Model1b	Vidal López, Anna	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 28 2018 16:43:27) complex	Frequencies	DFT	-	-200.62667116; eV

Results 11-20 of 75 (Search time: 0.001 seconds).