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

Search

previous
1
...
7291
7292
7293
7294
7295
7296
7297
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Ni/100 C4H10N2_21	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-336.75450162; eV
	25-Jun-2024	/Intermediates/Ni/100 C5H5N_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-319.39813373; eV
	25-Apr-2024	/Ag/111/no_cation/H_ opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-97.25556621; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_256 disp_256	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.60766882; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_225 disp_225	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.60816417; eV
	26-Aug-2024	geom61_nox2_w8_nodisp_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-1258.8524144; Eh
	26-Aug-2024	geom61_nox2_w8_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-1258.49223616; Eh
	26-Aug-2024	geom110_nox_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1087.8388364; Eh
	26-Aug-2024	geom17_nox_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1087.8450958; Eh
	26-Aug-2024	geom110_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.6416415; Eh

Results 72931-72940 of 104128 (Search time: 0.042 seconds).