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

Search

previous
1
...
1775
1776
1777
1778
1779
1780
1781
...
10452
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Jun-2023	SP_Z-F1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1819.3434737; Eh
	22-Feb-2020	XI	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3060.31952461; Eh
	27-Jun-2023	SP_Z-B2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-2016.2850693; Eh
	6-May-2019	CP-2Pd-i13	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1100.67791422; eV
	22-Feb-2020	Rh2TFA4	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2323.96839904; Eh
	6-May-2019	CP-1Pd-i24	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1119.14242388; eV
	22-Feb-2020	TSXV_XVII_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3061.1984433; Eh
	6-May-2019	CP-1Pd-i18	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1111.45973863; eV
	30-Jan-2019	/Gas_Opt/B3LYP/Reactants/Iodide/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-11.5658994; Eh
	6-May-2019	CP-2Pd-i03	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1102.60424932; eV

Results 17771-17780 of 104512 (Search time: 0.012 seconds).