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

Search

previous
1
...
5050
5051
5052
5053
5054
5055
5056
...
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_C5P2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-608.36708657; eV
	31-Jul-2023	/P_carbons/tr_C4P1_C5P0 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-648.24003961; eV
	31-Jul-2023	/P_carbons/tr_C4P0 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-620.14917228; eV
	31-Jul-2023	/P_carbons/tr_C4P0_C5P1 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-645.39111985; eV
	31-Jul-2023	/P_carbons/sq_C4P1_C5P2 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-608.36707570; eV
	31-Jul-2023	/S_carbons/tr_C4S1_C5S1 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-641.09839331; eV
	31-Jul-2023	/P_carbons/tr_C4P0_C5P1 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-645.41983562; eV
	31-Jul-2023	/P_carbons/tr_C4P2 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-623.38926911; eV
	26-Mar-2024	SP_D4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1522.0039233; Eh
	25-Jun-2024	/Intermediates/Co/10m11 HO_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-

Results 50521-50530 of 104124 (Search time: 0.029 seconds).