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

Search

previous
1
...
4086
4087
4088
4089
4090
4091
4092
...
10393
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Au/110 C6H6O	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-303.99951338; eV
	25-Jun-2024	/Intermediates/Cu/110 C3H8	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-308.71037098; eV
	25-Jun-2024	/Intermediates/Cu/110 C2H2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-274.80180715; eV
	25-Jun-2024	/Intermediates/Rh/110 CH3NO	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-526.07734229; eV
	25-Jun-2024	/Intermediates/Ru/10m11 CH2_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Os/0001 HO_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	26-Feb-2024	ch3cooch3-bpin-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-522.522833484; Eh
	26-Feb-2024	ch3cooch3-ch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-308.360261200; Eh
	26-Feb-2024	ch3cooch3-cch-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	-	6-311+G(D)	-345.236219247; Eh
	30-Jun-2023	Pt-3xN6-pristine-3xN6-4.26_03	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1972.91873324; eV

Results 40881-40890 of 103928 (Search time: 0.019 seconds).