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

Search

previous
1
...
159
160
161
162
163
164
165
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-Feb-2019	suzuki_dimer_ts	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1986.54194480; eV
	11-Feb-2019	PdAminoNitrate	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-134.25388727; eV
	11-Feb-2019	hyd_mono_ts4	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1994.23347527; eV
	12-Feb-2019	ss-RhCd-1011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-267.19143426; eV
	12-Feb-2019	ss-NiRu-1001	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-297.85586439; eV
	11-Apr-2021	/N_sulfonylguanidine n3-ts2-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31+G(D)	-2213.88209412; Eh
	30-Jun-2020	i312103	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-168.73755665; eV
	29-Feb-2016	TS1b-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D3	6-311G**	-1809.91471919; Eh
	29-Feb-2016	Int1b-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-1809.93136602; Eh
	29-Feb-2016	IC-cis-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-1794.83896957; Eh

Results 1611-1620 of 104079 (Search time: 0.005 seconds).