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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-2904-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1424.60759241; eV
	16-Feb-2021	/CO2-adsorption CO₂-au-H2O-CO2-t-2906-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1425.28384669; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3oTs ch3Ts-nch33_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-1109.39905720; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3sch2ch3 ch3sch2ch3-br_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-530.737130226; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3sch2ch3 ch3sch2ch3-sch3_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-955.650154673; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3sch2ch3 ch3sch2ch3-sh_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-916.341785416; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3oTs ch3Ts-oh_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-1010.79881108; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3sch2ch3 ch3sch2ch3-i_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-528.965096862; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3f ch3f-sch2ch3_6311+Gdsp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D)	-617.377263675; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3f ch3f-nh2_6311+Gdsp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D)	-195.823555827; Eh

Results 59311-59320 of 104126 (Search time: 0.039 seconds).