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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 22-Nov-2022 | NH2_C4_35_TS1_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | DEF2SVP | -1546.62955837; Eh | |||
![]() | 22-Nov-2022 | DMA_C2_33_product_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1625.09283294; Eh | |||
![]() | 22-Nov-2022 | SCH3_C2_35_INT_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1928.52686940; Eh | |||
![]() | 22-Nov-2022 | OCH3_C2-C6_35_product_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1720.03453657; Eh | |||
![]() | 22-Nov-2022 | Parent_33_product_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1491.40281362; Eh | |||
![]() | 22-Nov-2022 | Parent_Pd_coordination_coord_to_diene_1_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; EM64M-G16RevA.03 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1491.41256783; Eh | |||
![]() | 22-Nov-2022 | OH_C4_35_INT_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1566.47173829; Eh | |||
![]() | 22-Nov-2022 | DMA_C7_35_TS2_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | DEF2SVP | -1625.04121440; Eh | |||
![]() | 22-Nov-2022 | DMA_C2-C6_Pd_coordination_coord_to_C4_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; EM64M-G16RevA.03 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1758.76778397; Eh | |||
![]() | 22-Nov-2022 | phenyl_C4_35_TS1_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | DEF2SVP | -1721.93196882; Eh |
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Subject
- 278 C-H activation
- 278 Olefination
- 278 Palladium
Method
- 12 RB3LYP