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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Sep-2021 | /Water/adducts_water/add_ch3och2ch3 ch3och2ch3-nh2_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | - | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3och2ch3 ch3och2ch3-cf3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -532.242244912; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3och2ch3 ch3och2ch3-nch33_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -368.936632218; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3och2ch3 ch3och2ch3-och2ch3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -349.007615497; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3och2ch3 ch3och2ch3-br_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G* GENECP | -207.753322817; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3och2ch3 ch3och2ch3-nhcho_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -363.883479328; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3och2ch3 ch3och2ch3-och3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -309.678413634; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3och2ch3 ch3och2ch3-cl_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -654.813474623; Eh | ||||
30-Sep-2021 | /Water/adducts_water/add_ch3cf3 ch3cf3-sch3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -815.949127099; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3oh-nh2-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -171.770197475; Eh |
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