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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Jun-2020	g222103	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-36.90353947; eV
	30-Sep-2021	/Water/adducts_water/add_ch3sh ch3sh-nch33_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-613.269079954; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3sh ch3sh-och2ch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-593.340253654; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3sh ch3sh-sch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-876.999130440; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3sh ch3sh-sh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-837.691938813; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3sh ch3sh-nhcho_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-
	22-Jun-2021	/CoPc-MWCNT co2	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1945.42641488; eV
	22-Jun-2021	/CoPc-MWCNT och2	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1945.78482912; eV
	22-Jun-2021	/CoPc-MWCNT co	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1938.75997309; eV
	22-Jun-2021	/FeN4C clean	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-651.22318548; eV

Results 59231-59240 of 104126 (Search time: 0.152 seconds).