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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Nov-2022 | Parent_3_3_product_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1491.40281362; Eh | ||||
21-Nov-2022 | phenyl_C4_3_3_TS2_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | DEF2SVP | -1721.94471181; Eh | ||||
21-Nov-2022 | DMA_C2-C6_3_5_INT_MN15_def2-QZVPP_gas | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2QZVPP | -1760.66879222; Eh | ||||
21-Nov-2022 | CH3_C4_3_3_product_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1530.63579718; Eh | ||||
21-Nov-2022 | DMA_C3_3_5_product_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1625.09801611; Eh | ||||
21-Nov-2022 | phenyl_C4_3_5_reactant_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1721.98673864; Eh | ||||
21-Nov-2022 | Parent_3_5_INT_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1491.40274221; Eh | ||||
21-Nov-2022 | Parent_3_3_product_MN15_def2-SVP_SMD | Ahmed, Yusef | Gaussian; 16; EM64M-G16RevA.03 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1491.42934210; Eh | ||||
21-Nov-2022 | DMA_C2_3_5_INT_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1625.10476933; Eh | ||||
21-Nov-2022 | SCH3_C2-C6_3_5_product_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | DEF2SVP | -2365.72701642; Eh |
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