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

Search

previous
1
...
2839
2840
2841
2842
2843
2844
2845
...
10451
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Jan-2022	/benchmark-defects-OH 4OH-doped-Ni(100)-3x3-CHCH(CH3)2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-464.77397453; eV
	10-Nov-2022	/M_N_din6_as_c2_12/Fe_N_din6_as_c2_12 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-627.10073744; eV
	10-Nov-2022	/M_N_din6_as_c2_12/Ni_N_din6_as_c2_12 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-624.56849802; eV
	10-Nov-2022	/M_N_din6_as_c2_13/Co_N_din6_as_c2_13 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-625.49810874; eV
	10-Nov-2022	/M_N_din6_as_c2_13/Ag_N_din6_as_c2_13 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-619.68217084; eV
	10-Nov-2022	/M_N_din6_as_c1_3/Pd_N_din6_as_c1_3 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-623.28750169; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CH-C(CH3)2-U-1_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-437.24482821; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CH-C(CH3)2-revPBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-408.07785356; eV
	10-Nov-2022	/M_N_din6_as_c2_12/Cd_N_din6_as_c2_12 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-619.98035153; eV
	10-Nov-2022	/M_N_din6_as_c2_12/Pd_N_din6_as_c2_12 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-623.41127899; eV

Results 28411-28420 of 104510 (Search time: 0.018 seconds).