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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-2966-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1424.97954499; eV
	30-Sep-2021	/DCM/TS_DCM ch3ooh-c6h5-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-422.637413185; Eh
	30-Sep-2021	/DCM/TS_DCM ch3ooh-nch33-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-365.399611664; Eh
	30-Sep-2021	/DCM/TS_DCM ch3nhcho-cf3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-547.054068019; Eh
	30-Sep-2021	/DCM/TS_DCM ch3nhcho-cn-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-302.190454687; Eh
	30-Sep-2021	/DCM/TS_DCM ch3ooh-br-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-204.195970933; Eh
	30-Sep-2021	/DCM/TS_DCM ch3nhcho-cl-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-669.597550293; Eh
	30-Sep-2021	/DCM/TS_DCM ch3ooh-nh3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-247.439539389; Eh
	30-Sep-2021	/DCM/TS_DCM ch3ooh-nh2-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-246.914739833; Eh
	30-Sep-2021	/DCM/TS_DCM ch3ooh-i-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-202.408883829; Eh

Results 58681-58690 of 104126 (Search time: 0.035 seconds).