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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Feb-2021	/CO2-adsorption CO₂-au-H2O-CO2-t-2964-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1424.89930032; eV
	16-Feb-2021	/CO2-adsorption CO₂-au-H2O-CO2-t-2950-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1424.17522255; eV
	30-Sep-2021	/DCM/TS_DCM ch3seh-br-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-2455.37986502; Eh
	30-Sep-2021	/DCM/TS_DCM ch3ph2-cf3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-720.267447042; Eh
	30-Sep-2021	/DCM/TS_DCM ch3ooh-cn-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-283.844793159; Eh
	30-Sep-2021	/DCM/TS_DCM ch3seh-nh2-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2498.08465168; Eh
	30-Sep-2021	/DCM/TS_DCM ch3seh-cl-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2902.43071115; Eh
	30-Sep-2021	/DCM/TS_DCM ch3ph2-seh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2784.71380970; Eh
	30-Sep-2021	/DCM/TS_DCM ch3seh-f-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2542.05428733; Eh
	30-Sep-2021	/DCM/TS_DCM ch3cf3-seh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2779.87889419; Eh

Results 59491-59500 of 104126 (Search time: 0.035 seconds).