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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/DCM/TS_DCM ch3ash2-oh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2352.87921784; Eh
	30-Sep-2021	/DCM/TS_DCM ch3ash2-cl-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2737.32025294; Eh
	30-Sep-2021	/DCM/TS_DCM ch3ash2-ash2-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-4514.11869229; Eh
	22-Feb-2021	hrol_frq_nch2oh	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-656.23796572; eV
	22-Feb-2021	hrol_nch2	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-644.35550237; eV
	22-Feb-2021	hrol_nch2oh	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-656.23730128; eV
	22-Feb-2021	hrol_frq_nch2	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-644.35605124; eV
	30-Sep-2021	/DCM/TS_DCM ch3ash2-hcooo-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2541.43292000; Eh
	1-Oct-2021	TS1_am_hfib	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	TZVP	-3993.01571382; Eh
	1-Jun-2022	RuCl_1xN6_3xC	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1324.43582687; eV

Results 58341-58350 of 104126 (Search time: 0.034 seconds).