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

Search

previous
1
...
1456
1457
1458
1459
1460
1461
1462
...
10459
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jul-2018	/Surfaces Ni100-8H	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	DFT	-	-247.21706793; eV
	23-Jul-2018	/Surfaces Pt111-1H	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	DFT	-	-280.00298027; eV
	23-Jul-2018	/Surfaces Ni100-0H	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	DFT	-	-215.12716037; eV
	9-Nov-2018	/noDisp/complexes sin-bpinwco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-887.9843579; Eh
	30-Sep-2021	/Water/TS_water ch3seh-cl-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2902.43506741; Eh
	30-Oct-2018	Mg_OH1	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft; PAW	-185840.805691; eV
	30-Oct-2018	c1nOH1	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-209123.645978; eV
	30-Oct-2018	c1nOOH1	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-209991.361630; eV
	30-Oct-2018	Mg_clean	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft; PAW	-184937.756665; eV
	30-Oct-2018	Mg_O1	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft; PAW	-185804.079045; eV

Results 14581-14590 of 104583 (Search time: 0.01 seconds).