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

Search

previous
1
...
3858
3859
3860
3861
3862
3863
3864
...
10460
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Feb-2023	/M_S_din6_as_c4_6125/Os_S_din6_as_c4_6125 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-619.21628309; eV
	24-Jul-2023	/C-H_activation Isomer_III+AcOH	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1352.55077562; Eh
	24-Jul-2023	/C-H_activation Isomer_II+AcOH	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1352.55870257; Eh
	24-Jul-2023	/C-H_activation Isomer_IV+AcOH	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1352.56207419; Eh
	24-Jul-2023	/C-H_activation Isomer_I+AcOH	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1352.56986593; Eh
	24-Jul-2023	/C-H_activation Reactant	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1352.56310468; Eh
	24-Jul-2023	/C-H_activation TS4	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-1352.51324728; Eh
	24-Jul-2023	/C-H_activation_SP Isomer_II_SP	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5782542; Eh
	24-Jul-2023	/C-H_activation_SP Isomer_I_SP	Apaloo-Messan, Edmond	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5908363; Eh
	11-Nov-2022	/M_C21H12N3/Co_C21H12N3 rel	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-263.26013543; eV

Results 38601-38610 of 104592 (Search time: 0.023 seconds).