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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Apr-2017 | /wB97xD 1Int-cis_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -1423.06036328; Eh | |||
| 18-Apr-2017 | /B3LYP-D3 TS2_with_OPh_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1856.06191934; Eh | |||
| 18-Apr-2017 | /M06-2X TS2_adduct_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | LanL2DZ; 6-311G** | -2017.62439738; Eh | |||
| 18-Apr-2017 | /wB97xD Int1_2_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -961.917007379; Eh | |||
| 18-Apr-2017 | /B3LYP-D3 TS1_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -962.059741376; Eh | |||
| 18-Apr-2017 | /B3LYP-D3 TS2_adduct_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -2018.34444612; Eh | |||
| 18-Apr-2017 | /B3LYP phosphine | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -461.167090441; Eh | |||
| 18-Apr-2017 | /wB97xD BnepF | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -393.222873443; Eh | |||
| 18-Apr-2017 | /B3LYP Na | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | - | -162.186364377; Eh | |||
| 18-Apr-2017 | /B3LYP-D3 Int2_2_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1155.61447626; Eh |
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