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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_ch3nh2 ch3nh2-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_ch3nhcho ch3nhcho-nch33_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -383.814078781; Eh | ||||
| 30-Sep-2021 | /Water/adducts_water/add_ch3nhcho ch3nhcho-c6h5_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -441.039238162; Eh | ||||
| 30-Sep-2021 | /Water/adducts_water/add_ch3nhcho ch3nhcho-cf3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -547.118377023; Eh | ||||
| 30-Sep-2021 | /Water/adducts_water/add_ch3nhcho ch3nhcho-nh2_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -265.326367446; Eh | ||||
| 30-Sep-2021 | /Water/adducts_water/add_ch3nhcho ch3nhcho-cl_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -669.690903264; Eh | ||||
| 30-Sep-2021 | /Water/adducts_water/add_ch3nhcho ch3nhcho-cn_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -302.273340573; Eh | ||||
| 30-Sep-2021 | /Water/adducts_water/add_ch3nhcho ch3nhcho-i_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G* GENECP | -220.863876443; Eh | ||||
| 30-Sep-2021 | /Water/adducts_water/add_ch3nhcho ch3nhcho-f_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -309.312406868; Eh | ||||
| 30-Sep-2021 | /Water/adducts_water/add_ch3nhcho ch3nhcho-nhcho_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | - |
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