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

Search

previous
1
...
2917
2918
2919
2920
2921
2922
2923
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Jun-2023	/MgO/100/peroxide/add_N2 add_N2	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-397.42069806; eV
	23-Sep-2022	/common/large_basis_sets CsF	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* SDD GEN*	-120.1505332; Eh
	30-Jun-2023	/MgO/100/peroxide peroxide	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-380.10421702; eV
	23-Sep-2022	/cm5 pCF3Ph_Bpin	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G* GEN*	-822.9830753; Eh
	23-Sep-2022	/cm5 mtBu_Bpin	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G* GEN*	-643.1416725; Eh
	23-Sep-2022	/cm5 mOMe_Bpin	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G* GEN*	-600.3914624; Eh
	23-Sep-2022	/cm5 mOH_Bpin	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G* GEN*	-561.0818509; Eh
	23-Sep-2022	/cm5 mOMePhI	Jover Modrego, Jesús	Gaussian; 09; AS64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G* GEN*	-642.087135; Eh
	23-Sep-2022	/cm5 oOMePhI	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G* GEN*	-642.0859663; Eh
	23-Sep-2022	/cm5 mtBuPhI	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G* GEN*	-684.8374312; Eh

Results 29191-29200 of 103542 (Search time: 0.019 seconds).