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

Search

previous
1
...
2631
2632
2633
2634
2635
2636
2637
...
10393
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-May-2020	4R-red-CuₘOₙ₋₁-config-3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1834.94707028; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CHCH2CH2CH3-U-3_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-367.28442897; eV
	18-Feb-2021	/ORCA_DLPNO/Chlorobenzene Reactive_Complex	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.62635553; Eh
	18-Feb-2021	/ORCA_DLPNO/CarbonTetraChloride Carbonate	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.76269496; Eh
	28-May-2022	/CuAg Ag(100)-3x3-O-CHCH2COH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-144.32615657; eV
	28-May-2022	/CuAg Cu(100)-3x3-OCHCH2-COH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-180.82269099; eV
	28-May-2022	/CuAg Cu(100)-3x3-CH3CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-161.67143903; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3sch2ch3 ch3sch2ch3-oTs_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-1412.50458155; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3sch2ch3 ch3sch2ch3-cl_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-977.795557599; Eh
	5-May-2020	4T-red-CuₘOₙ₋₁-config-4	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1833.67242231; eV

Results 26331-26340 of 103928 (Search time: 0.014 seconds).