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

Search

previous
1
...
1764
1765
1766
1767
1768
1769
1770
...
10353
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-May-2020	Odes-CuₘOₙ₋₁-site-4	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1833.38922568; eV
	18-Feb-2021	/FormicAcid Py_Add_Prod	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.496902557; Eh
	18-Feb-2021	/FormicAcid tBuOH	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-233.678843874; Eh
	28-May-2022	/CuAg Cu(100)-3x3-Ag-3-CH2CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-155.94689126; eV
	28-May-2022	/CuAg Cu2Ag3(100)-CH2-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-205.74319062; eV
	30-Sep-2021	/DCM/ch3-EG_LG_DCM ch3sch2ch3_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-517.394435165; Eh
	30-Sep-2021	/Water/EG_LG_water c6h5_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-231.754291499; Eh
	7-Feb-2020	/Ru_Additional_TS Ru_R1_2Br	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-345.20408661; eV
	7-Feb-2020	/Ru_Additional_TS Ru_R1_1Br	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-341.67036266; eV
	29-Jun-2020	g222105	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-35.52521003; eV

Results 17661-17670 of 103529 (Search time: 0.012 seconds).