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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Dec-2023	/Isomer_III_Conformers/Single_points Isomer_III_SP	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5762819; Eh
	17-Feb-2023	/M_P_din4_x2_c5_b/Fe_P_din4_x2_c5_b rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-623.51601896; eV
	25-Jun-2024	/Intermediates/Rh/110 C4H9NO_5	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-577.52416532; eV
	25-Jun-2024	/Intermediates/Pt/110 C4H9NO_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-500.08038572; eV
	25-Jun-2024	/Intermediates/Au/110 C2H5NO2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-279.68683869; eV
	25-Jun-2024	/Intermediates/Pd/110 C2H4O2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-401.99266394; eV
	25-Jun-2024	/Intermediates/Cu/111 C2H3O2_3	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Ru/0001 C2H4_1	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Ir/111 C2H2_1	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Ir/111 2001-1001+1001	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Improved Dimer Method	DFT	-	-

Results 45241-45250 of 103542 (Search time: 0.028 seconds).