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

Search

previous
1
...
2781
2782
2783
2784
2785
2786
2787
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Oct-2022	/W dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-27.29577097; eV
	24-Oct-2022	/W sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-27.27609350; eV
	23-Sep-2022	/OATS/large_basis_sets ptBu-pCF3	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2022.8881548; Eh
	23-Sep-2022	/OATS/large_basis_sets ptBu-pCOMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1838.4396526; Eh
	23-Sep-2022	/OATS/large_basis_sets pNH2-ptBu	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1741.1156138; Eh
	23-Sep-2022	/OATS/large_basis_sets pNH2-pOH	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1659.0544443; Eh
	23-Sep-2022	/OATS/large_basis_sets ptBu-pNMe2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1819.7471412; Eh
	23-Sep-2022	/OATS/large_basis_sets ptBu-pMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1725.0631117; Eh
	23-Sep-2022	/OATS/large_basis_sets ptBu-pF	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1785.0022893; Eh
	23-Sep-2022	/OATS mNO2-mCF3	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1785.30366464; Eh

Results 27831-27840 of 103542 (Search time: 0.015 seconds).