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

Search

previous
1
...
1622
1623
1624
1625
1626
1627
1628
...
10355
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 1OH-doped-Ni(100)-3x3-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-392.18457461; eV
	18-Feb-2021	/DiMethylSulfoxide CO2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-188.578525670; Eh
	30-Sep-2021	/Water/ch3-EG_LG_water ch3f_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-139.789851181; Eh
	26-Jun-2020	NiFeNiO4_001_Fe_OOH1	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-146167.445049; eV
	26-Jun-2020	FeNiNi_O_H1	Chuong Nguyën, Huu	QuantumEspresso; 6.2; 13949:13950	Geometry optimization	PBE	Ultrasoft	-145300.274411; eV
	26-Jun-2020	c00082	Chuong Nguyën, Huu	QuantumEspresso; 6.1; 13369	Geometry optimization	PBE	Ultrasoft	-129137.941101; eV
	26-Jun-2020	c00093	Chuong Nguyën, Huu	QuantumEspresso; 6.1; 13369	Geometry optimization	PBE	Ultrasoft	-129137.899743; eV
	18-Feb-2021	/DiMethylSulfoxide Py_Add_Prod	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.501385553; Eh
	18-Feb-2021	/DiMethylSulfoxide TS_Py_Addition	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.492186870; Eh
	30-Sep-2021	/Water/ch3-EG_LG_water ch3oTf_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-1001.54138170; Eh

Results 16241-16250 of 103542 (Search time: 0.01 seconds).