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

Search

previous
1
...
2509
2510
2511
2512
2513
2514
2515
...
10014
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/cm5 pOMePh_Bpin	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G* GEN*	-600.393246; Eh
	23-Sep-2022	/cm5 pOHPh_Bpin	Jover Modrego, Jesús	Gaussian; 09; AS64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G* GEN*	-561.083535; Eh
	23-Sep-2022	/cm5 ptBuPhI	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G* GEN*	-684.8374139; Eh
	23-Sep-2022	/cm5 pOMePhI	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G* GEN*	-642.0870316; Eh
	23-Sep-2022	/cm5 pOHPhI	Jover Modrego, Jesús	Gaussian; 09; AS64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G* GEN*	-602.7772052; Eh
	6-Feb-2025	/Ru(tda)_py2/anchoring/2H_O_neg O_neg_2H	Nicaso, Marco	AMS; 2021.101; r94406	Geometry optimization	BP86	DZP; TZP	-823.793660; eV
	6-Feb-2025	/Ru(tda)_py2/anchoring/4H_O_neg O_neg_4H	Nicaso, Marco	AMS; 2021.101; r94406	Geometry optimization	BP86	DZP; TZP	-824.261037; eV
	26-Feb-2024	ts-ch3hcooo-ch3-pdmincomplex	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G SDD GENECP*	-1354.59629883; Eh
	26-Feb-2024	ch3ph3-hcooo-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-647.400553545; Eh
	26-Feb-2024	ch3hcooo-ch3-aupme3-ch3	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G SDD GENECP*	-941.151375530; Eh

Results 25111-25120 of 100136 (Search time: 0.017 seconds).