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Browsing by Author Morán, Lucía

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Showing results 2163 to 2182 of 2188 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
30-Sep-2021	/Water/TS_water ch3sch3-seh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2880.31129659; Eh
30-Sep-2021	/Water/TS_water ch3sch3-sh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-876.966212355; Eh
30-Sep-2021	/Water/TS_water ch3sch3-Ts-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1373.11665105; Eh
30-Sep-2021	/Water/TS_water ch3seh-br-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-2455.38327059; Eh
30-Sep-2021	/Water/TS_water ch3seh-cl-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2902.43506741; Eh
30-Sep-2021	/Water/TS_water ch3seh-i-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-2453.59583837; Eh
30-Sep-2021	/Water/TS_water ch3seh-nh2-ts_6311+Gd_ch2cl2_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2498.09321038; Eh
30-Sep-2021	/Water/TS_water ch3seh-och2ch3-ts_6311+Gd_ch2cl2_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2596.64341874; Eh
30-Sep-2021	/Water/TS_water ch3seh-oh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2518.00763746; Eh
30-Sep-2021	/Water/TS_water ch3seh-OTf-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-3403.83352508; Eh
30-Sep-2021	/Water/TS_water ch3seh-seh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-4844.33672298; Eh
30-Sep-2021	/Water/TS_water ch3seh-sh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2840.99393396; Eh
30-Sep-2021	/Water/TS_water ch3seh-Ts-ts_6311+Gd_ch2cl2_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-3337.14552809; Eh
30-Sep-2021	/Water/TS_water ch3sh-i-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-450.258930634; Eh
30-Sep-2021	/Water/TS_water ch3sh-nh2-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-494.752430761; Eh
30-Sep-2021	/Water/TS_water ch3sh-och2ch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-593.302252179; Eh
30-Sep-2021	/Water/TS_water ch3sh-och3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-553.973470286; Eh
30-Sep-2021	/Water/TS_water ch3sh-oh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-514.666155939; Eh
30-Sep-2021	/Water/TS_water ch3sh-OTf-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1400.48914131; Eh
30-Sep-2021	/Water/TS_water ch3sh-sh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-837.651333114; Eh

Showing results 2163 to 2182 of 2188 < previous next >