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

Search

previous
1
...
1743
1744
1745
1746
1747
1748
1749
...
10353
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/Water/EG_LG_water ooh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-151.132508415; Eh
	26-Jun-2020	c4_Fe_OH1	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-194147.306619; eV
	26-Jun-2020	c4_Fe_O1	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-194128.485837; eV
	31-Jan-2020	FeFe-st	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1911.44346142; eV
	18-Feb-2021	/Formamide Reactive_Complex	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.397903651; Eh
	19-Jan-2022	/benchmark-defects-OH 4OH-doped-Ni(100)-3x3-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-400.13444674; eV
	19-Jan-2022	/benchmark-defects-OH 3OH-doped-Ni(100)-3x3-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-394.06626157; eV
	30-Sep-2021	/Water/EG_LG_water Ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-895.126503482; Eh
	30-Sep-2021	/Water/EG_LG_water hcooo_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-264.520625140; Eh
	29-Nov-2021	/Lattice-incorporations/Subsurface Ir-6	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1097.40356453; eV

Results 17451-17460 of 103529 (Search time: 0.011 seconds).