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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 22-Nov-2022 | DMA_C3_35_reactant_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1625.10686344; Eh | |||
![]() | 22-Nov-2022 | DMA_C2-C6_35_reactant_MN15_def2-QZVPP_SMD_chloroform | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2QZVPP | -1760.70235327; Eh | |||
![]() | 22-Nov-2022 | SH_C2-C5_35_reactant_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -2287.27318585; Eh | |||
![]() | 22-Nov-2022 | Parent_35_product_MN15_def2-SVP_SMD | Ahmed, Yusef | Gaussian; 16; EM64M-G16RevA.03 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1491.43614929; Eh | |||
![]() | 22-Nov-2022 | Parent_35_INT_MN15_def2-SVP_SMD | Ahmed, Yusef | Gaussian; 16; EM64M-G16RevA.03 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1491.39700728; Eh | |||
![]() | 22-Nov-2022 | NH2_C4_33_product_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1546.66210019; Eh | |||
![]() | 22-Nov-2022 | DMA_C5_35_reactant_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1625.07811275; Eh | |||
![]() | 22-Nov-2022 | DMA_C1_35_reactant_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1625.09768390; Eh | |||
![]() | 22-Nov-2022 | DMA_C3_33_product_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1625.07930241; Eh | |||
![]() | 22-Nov-2022 | DMA_C2-C5_33_product_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1758.78594571; Eh |
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