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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 22-Nov-2022 | OH_C4_35_TS1_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | DEF2SVP | -1566.46395164; Eh | |||
![]() | 22-Nov-2022 | NH2_C2-C6_35_TS1_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | DEF2SVP | -1601.87249724; Eh | |||
![]() | 22-Nov-2022 | DMA_C2-C6_Pd_coordination_coord_to_N_on_C2_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; EM64M-G16RevA.03 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1758.77694660; Eh | |||
![]() | 22-Nov-2022 | CH3_C4_33_INT_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1530.60166171; Eh | |||
![]() | 22-Nov-2022 | DMA_C4_33_TS2_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | DEF2SVP | -1625.07823790; Eh | |||
![]() | 22-Nov-2022 | DMA_C7_35_TS1_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | DEF2SVP | -1625.04121440; Eh | |||
![]() | 22-Nov-2022 | SH_C2-C6_33_TS_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | DEF2SVP | -2287.21850340; Eh | |||
![]() | 22-Nov-2022 | CH3_C4_35_reactant_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1530.63949100; Eh | |||
![]() | 22-Nov-2022 | NH2_C2-C5_35_TS1_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | DEF2SVP | -1601.87029139; Eh | |||
![]() | 22-Nov-2022 | NH2_C2_35_reactant_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1546.66254414; Eh |
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