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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 21-Nov-2022 | DMA_C2-C6_3_3_product_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1758.79359988; Eh | |||
![]() | 21-Nov-2022 | SH_C2-C6_3_5_reactant_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -2287.28023147; Eh | |||
![]() | 21-Nov-2022 | OCH3_C4_3_3_TS1_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | DEF2SVP | -1605.68990105; Eh | |||
![]() | 21-Nov-2022 | OCH3_C2-C6_3_3_product_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1720.02742720; Eh | |||
![]() | 21-Nov-2022 | CH3_C4_3_5_reactant_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1530.63949100; Eh | |||
![]() | 21-Nov-2022 | DMA_C2-C6_3_5_TS2_MN15_def2-QZVPP_SMD_chloroform | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | DEF2QZVPP | -1760.69886721; Eh | |||
![]() | 21-Nov-2022 | OCH3_C2_3_5_TS1_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | DEF2SVP | -1605.67899505; Eh | |||
![]() | 21-Nov-2022 | SH_C2-C6_3_5_product_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -2287.27878182; 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 | OCH3_C2-C5_3_5_INT_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -1720.02202077; Eh |
Results 331-340 of 368 (Search time: 0.001 seconds).