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

Search

previous
1
...
2640
2641
2642
2643
2644
2645
2646
...
10451
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Aug-2018	MDsnap_mono_380	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2217.21646321; eV
	2-Aug-2018	MDsnap_mono_280	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2217.26020592; eV
	2-Aug-2018	MDsnap_mono_420	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2213.97100637; eV
	2-Aug-2018	MDsnap_mono_460	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2216.75363644; eV
	30-Aug-2018	phenylazide	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31g(d)	-395.857319138; Eh
	30-Sep-2021	/Water/TS_water ch3hcooo-seh-ts_6311+Gd_ch2cl2_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2706.55558158; Eh
	30-Aug-2018	N2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31g(d)	-109.523780034; Eh
	2-Aug-2018	MDsnap_mono_340	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2217.88638726; eV
	30-Aug-2018	nitrophenylazide	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31g(d)	-600.388598025; Eh
	12-Apr-2021	TS_RL1_freq	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	UB3LYP	DEF2SVP	-10672.0531962; Eh

Results 26421-26430 of 104508 (Search time: 0.016 seconds).