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

Search

previous
1
...
1350
1351
1352
1353
1354
1355
1356
...
10459
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Oct-2018	a1_O1	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-197755.652585; eV
	30-Oct-2018	a1_clean	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Single point	pbe	Ultrasoft	-196888.835360; eV
	28-May-2022	/AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Cu-COCH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-333.88959137; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/S24 S24	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1510.74976511; Eh
	30-Sep-2021	/Water/TS_water ch3nch33-seh-ts_6311+Gd_ch2cl2_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2616.56769088; Eh
	9-Nov-2018	/noDisp/complexes sin-pcl3fecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-2766.0920672; Eh
	29-Nov-2021	/Adatoms/Bridge Ru-2-3	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1101.77674008; eV
	15-Oct-2018	TS1_2	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31+g(d)	-1362.23116256; Eh
	6-Aug-2020	/freq/interactions/Ru Br_1	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-311.63967213; eV
	30-Oct-2018	b1nOOH1	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-204325.449562; eV

Results 13521-13530 of 104583 (Search time: 0.011 seconds).