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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 21-Jun-2019 | /RealCat TS1 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1713.55522412; Eh | |||
![]() | 21-Jun-2019 | /Pinacolato Int3_Ni_B_CCs | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1446.76349437; Eh | |||
![]() | 21-Jun-2019 | /Pinacolato Int3_Ni_B_OCs | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1446.74536544; Eh | |||
![]() | 21-Jun-2019 | /Pinacolato Int2_Ni_B2Cs | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1446.76575662; Eh | |||
![]() | 21-Jun-2019 | /Pinacolato Int2_Ni_BCs | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1446.75627806; Eh | |||
![]() | 21-Jun-2019 | /Pinacolato Adduct | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1126.67156948; Eh | |||
![]() | 21-Jun-2019 | /Pirrol Int-Ni | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1693.72575623; Eh | |||
![]() | 21-Jun-2019 | /Pirrol Prev | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1693.71791104; Eh | |||
![]() | 21-Jun-2019 | /Pinacolato B2pin2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311G** | -822.824301872; Eh | |||
![]() | 21-Jun-2019 | /Pirrol TS1 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1693.68728913; Eh |
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- 224 Nickel
- 152 Reaction mechanisms
- 104 Copper
- 96 Borylation
- 86 Halides
- 80 Benzofuran
- 80 Diboron activation
- 73 Structure-activity relationships
- 62 Alcohols
- 62 Aluminum
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