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

Search

previous
1
...
1429
1430
1431
1432
1433
1434
1435
...
10459
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Aug-2018	/ni3p1_ni2p/ts_calculation chch2+h	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-667.93200749; eV
	23-Aug-2018	/ni111/ts_calculation c2h4+2h	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-229.13693110; eV
	8-May-2019	/CuN4 CuN4-CO	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-661.27120065; eV
	23-Aug-2018	/ni111/ch3 1	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-208.42488751; eV
	30-Sep-2021	/Water/TS_water ch3sch3-seh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2880.31129659; Eh
	9-Nov-2018	/noDisp/complexes sin-scnmosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1755.7114999; Eh
	9-Nov-2018	/water//water complexes aq-brticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1452.5807083; Eh
	9-Nov-2018	/noDisp/complexes sin-hefeco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-580.1821452; Eh
	9-Nov-2018	/noDisp/complexes sin-hepdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-473.9932667; Eh
	23-Aug-2018	/ni111/ts_calculation c2h2+2h	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-221.78564772; eV

Results 14311-14320 of 104583 (Search time: 0.01 seconds).