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

Search

previous
1
...
3350
3351
3352
3353
3354
3355
3356
...
10452
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Mar-2026	/VW V00W02O07-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-3.06044090; Eh
	30-Sep-2021	/Water/TS_water ch3ash2-oTs-ts_6311+Gd_ch2cl2_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-3172.02923704; Eh
	27-Apr-2020	/NiNx-saturated/NiN3C NiN3C-clean_	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-648.99344482; eV
	27-Apr-2020	/NiNx-saturated/NiN3 NiN3-co	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-650.23028461; eV
	27-Apr-2020	/NiNx-saturated/NiN3 NiN3-h	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-637.03576903; eV
	6-Aug-2020	/freq/intermediates/Ni/Cl top	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-187.52170312; eV
	6-Aug-2020	/freq/intermediates/Ni/Cl hcp	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-188.20713938; eV
	6-Aug-2020	/freq/intermediates/Ni/F hcp	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-188.77847043; eV
	6-Aug-2020	/freq/intermediates/Ni/F top	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-188.40404758; eV
	23-Feb-2021	Fe-s_3CO-H2-sigma	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1962.13675376; eV

Results 33521-33530 of 104515 (Search time: 0.025 seconds).