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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/DCM/adducts_DCM/add_ch3sch3 ch3sch3-nch33_6311+Gd_ch2cl2_1sp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D)	-652.599615169; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3sch3 ch3sch3-oTs_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-1373.17672930; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3sch3 ch3sch3-och2ch3_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-632.638441207; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3sch3 ch3sch3-sch2ch3_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-955.650807807; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3cn ch3cn-sch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-571.060556056; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3cn ch3cn_sh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-531.752017646; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3cn ch3cn_f_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-232.822345517; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3sch3 ch3sch3-nhcho_6311+Gd_ch2cl2_1	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-
	12-Aug-2021	/XPS XPS-Cu6Sn5(102)-ref	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-316.11025238; eV
	19-Jan-2022	/benchmark-defects-OH 4OH-doped-Ni(100)-3x3-CH2CH(CH3)2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-469.77022699; eV

Results 59341-59350 of 104126 (Search time: 0.035 seconds).