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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Nov-2022 | CH3_C4_3_3_INT_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1530.60166171; Eh | ||||
21-Nov-2022 | DMA_C5_3_5_TS2_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | DEF2SVP | -1625.03998622; Eh | ||||
21-Nov-2022 | OCH3_C4_3_3_INT_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1605.69805556; Eh | ||||
21-Nov-2022 | DMA_C6_3_3_product_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1625.11143951; Eh | ||||
21-Nov-2022 | DMA_lpN_pi_star_NBO_standard_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RMN15 | DEF2SVP | -212.0895694; Eh | ||||
21-Nov-2022 | CH3_C4_3_5_INT_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1530.59373499; Eh | ||||
21-Nov-2022 | DMA_C7_3_5_reactant_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1625.11837702; Eh | ||||
21-Nov-2022 | SCH3_C2-C5_3_5_TS2_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | DEF2SVP | -2365.67034029; Eh | ||||
21-Nov-2022 | Parent_3_5_reactant_MN15_def2-SVP_SMD | Ahmed, Yusef | Gaussian; 16; EM64M-G16RevA.03 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1491.43614929; Eh | ||||
21-Nov-2022 | NH2_C2-C6_3_5_reactant_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1601.90375249; Eh |
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