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

Search

previous
1
...
5216
5217
5218
5219
5220
5221
5222
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Jul-2023	/P_carbons/sq_C4P1_C5P1_d sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-611.09168392; eV
	31-Jul-2023	/P_carbons/sq_C4P2_C5P0 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-612.14854895; eV
	31-Jul-2023	/P_carbons/sq_C4P2_C5P1 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-609.73100309; eV
	31-Jul-2023	/S_carbons/sq_C5S2_s2 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-630.98301835; eV
	26-Aug-2024	geom71_LLT_nox2_w5	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1029.1336921; Eh
	26-Aug-2024	geom36_ee_LLT_631Gd	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G(D)	-6616.2326062; Eh
	26-Aug-2024	geom36_LLT_nox2_w5	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1029.1413658; Eh
	26-Aug-2024	geom71_nox2_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1411.3375722; Eh
	26-Aug-2024	geom1_nox_w11_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-1164.7931335; Eh
	26-Aug-2024	geom124_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-764.3469123; Eh

Results 52181-52190 of 104124 (Search time: 0.032 seconds).