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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Oct-2017 | /Other_Phosphines 5-I-PPh3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -3522.20750246; Eh | ||||
26-Oct-2017 | /Other_Phosphines 5-I-PMe2Ph | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G(d,p) | -2371.44147589; Eh | ||||
26-Oct-2017 | /Toluene Toluenerad | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -271.002248804; Eh | ||||
26-Oct-2017 | /Other_Phosphines 5-I-PMePh2 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G(d,p) | -2946.82852389; Eh | ||||
26-Oct-2017 | /Other_Phosphines 6-I-PM2Ph | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G(d,p) | -2139.79859270; Eh | ||||
26-Oct-2017 | /THF 5-Cl-PMe3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -2244.88718919; Eh | ||||
26-Oct-2017 | /THF 5-Br-PMe3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -1797.83450227; Eh | ||||
26-Oct-2017 | /THF TS-4-5-Cl-PMe3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -2244.86259356; Eh | ||||
26-Oct-2017 | /THF 5-I_T-PMe3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -1796.05665155; Eh | ||||
26-Oct-2017 | /THF 6-I-PMe3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -1564.41378215; Eh |
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