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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Feb-2022	/Mo2O2Se6/TS/TS_Heyrovsky TS_Heyrovsky	Masaityté, Liudvika	ADF; 2017	Transition state	PBE	TZ2P	-
	25-Jun-2024	/Intermediates/Rh/100 C2H5NO2_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-385.15789324; eV
	25-Jun-2024	/Intermediates/Au/100 C3H8N2_8	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-220.93054507; eV
	25-Jun-2024	/Intermediates/Pt/100 C8H10_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-388.48709326; eV
	25-Jun-2024	/Intermediates/Ir/100 CH3NO	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-432.20543045; eV
	25-Jun-2024	/Intermediates/Cu/110 CH3N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Pt/111 1112-1001+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	28-Feb-2022	/Mo2O2Se8/Mo2O2Se8_1e/2H/SeT_2ring_Se_4ring_2_diff_BB6 SeT_2ring_Se_4ring_2_diff_BB6	Masaityté, Liudvika	ADF; 2017	Geometry optimization	PBE	TZ2P	-
	28-Feb-2022	/Mo2O2Se8/Mo2O2Se8_1e/1H/SeT_4ring_2_B3 SeT_4ring_2_B3	Masaityté, Liudvika	ADF; 2017	Geometry optimization	PBE	TZ2P	-
	28-Feb-2022	/Mo2O2Se8/Mo2O2Se8_1e/1H/SeT_2_B1 SeT_2_B1	Masaityté, Liudvika	ADF; 2017	Geometry optimization	PBE	TZ2P	-

Results 59821-59830 of 104128 (Search time: 0.037 seconds).