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

Search

previous
1
...
2853
2854
2855
2856
2857
2858
2859
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/R_PhI/large_basis_sets oOMe-PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-642.0857994; Eh
	23-Sep-2022	/R_PhI/large_basis_sets mOMe-PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-642.0869612; Eh
	23-Sep-2022	/R_PhI/large_basis_sets oMe-PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-566.8555179; Eh
	4-Sep-2023	bmkSP_TSI1-5	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBMK	6-311+G(D,P) SDD GENECP	-1060.197896; Eh
	25-Jun-2024	/Intermediates/Ag/110 C2H7N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	23-Sep-2022	/R_PhBpin mmNMe2-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-753.637278783; Eh
	23-Sep-2022	/R_PhBpin mmNO2-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-894.690352721; Eh
	23-Sep-2022	/R_PhBpin mNMe2-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-619.662006152; Eh
	23-Sep-2022	/R_PhBpin mNH2-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-541.045786491; Eh
	23-Sep-2022	/R_PhBpin mmOMe-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-714.739831598; Eh

Results 28551-28560 of 103542 (Search time: 0.017 seconds).