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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Jun-2024	/Transition_states/Cd/0001 1212-1111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Cd/0001 2601-2501	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	6-Sep-2024	/PBE/Mo H2O	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-
	10-Jul-2023	c2h2-PtCl2-edge-cooh-on-Pt	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2407.42595209; eV
	10-Jul-2023	c2h2-PtCl2-edge-co-on-Pt	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-2387.88031492; eV
	10-Jul-2023	c2h2-PtCl2-epo2-on-Pt	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2049.06590181; eV
	10-Jul-2023	c2h2-PtCl2-keto4-on-Pt	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1982.71687864; eV
	10-Jul-2023	c2h2-PtCl2-keto2-on-Pt	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-2008.01569033; eV
	26-Aug-2024	ethynyl_HLT_b3lyp_gd3bj_6311Gdp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-399.7265096; Eh
	26-Aug-2024	geom4_partial_diimine_w4_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-2646.16645862; Eh

Results 80331-80340 of 104124 (Search time: 0.047 seconds).