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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 Prev | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1713.56518219; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 pseudoprod | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -174.395483779; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 tetraB | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311G** | -637.995651822; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 Product | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311G** | -484.626076741; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 React | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311G** | -383.786142203; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 After_TS2 | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1827.40096556; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 Int1-Niiso2 | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1015.36798111; 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 |
Results 271-280 of 379 (Search time: 0.002 seconds).
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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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