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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 5-Oct-2022 | /template-3/int6 int6_FBONIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3403.16376944; Eh | |||
![]() | 5-Oct-2022 | /template-3/int5 int5_BFINIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3403.19765329; Eh | |||
![]() | 5-Oct-2022 | /template-3/Pd_Ag ts1-PdAg-(OAc)2-MPAA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RMN15 | 3-21G GEN DEF2TZVPP | -3665.5248553; Eh | |||
![]() | 5-Oct-2022 | /template-3/mono_HFIP ts1_3FFONIA_c2_HFIP | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3846.53797293; Eh | |||
![]() | 5-Oct-2022 | /template-3/mono_HFIP ts1_2FFINIA_c6 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3846.55096818; Eh | |||
![]() | 5-Oct-2022 | /template-3/mono_HFIP ts1_BFINIA_HFIP | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3846.54601677; Eh | |||
![]() | 5-Oct-2022 | /template-3/Pd_Ag ts1_PdAg(OAc)3 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RMN15 | GEN | -3453.92172010; Eh | |||
![]() | 5-Oct-2022 | /template-3/int7 int7_FFINIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3403.20488822; Eh | |||
![]() | 5-Oct-2022 | /template-3/mono_HFIP int1_BFONON_HFIP | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -3283.78806615; Eh | |||
![]() | 5-Oct-2022 | /template-3/no_CN ts1_noCN_FFONOA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RMN15 | GEN | -3057.99329800; Eh |
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Subject
- 278 Olefination
- 278 Palladium
Method
- 12 RB3LYP