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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2977-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.56904276; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2979-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.21955524; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2978-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.17810634; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2976-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.85017258; eV
	18-Feb-2021	/ORCA_DLPNO/Benzene Carbonate	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.76245736; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3sh ch3sh-c6h5_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-670.494958166; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3sh ch3sh-cf3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-776.572314364; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3sh ch3sh-och3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-553.981198956; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3sh ch3sh-cl_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-899.142895050; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3sh ch3sh-i_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-450.312505300; Eh

Results 58181-58190 of 104126 (Search time: 0.038 seconds).