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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Oct-2017 | /THF NiPMe3-4 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G** | -2014.13817957; Eh | ||||
26-Oct-2017 | /THF 3-Br-PMe3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G** | -1336.71315151; Eh | ||||
26-Oct-2017 | /THF PhCl | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G** | -691.950425949; Eh | ||||
26-Oct-2017 | /THF PhI | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G** | -243.107736972; Eh | ||||
26-Oct-2017 | /THF TS-9-3-Br-PMe3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G** | -1336.67631292; Eh | ||||
26-Oct-2017 | /THF TS-9-3-Cl-PMe3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G** | -1783.72865959; Eh | ||||
26-Oct-2017 | /THF 1-Cl-PMe3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G** | -2244.89074075; Eh | ||||
26-Oct-2017 | /THF 4-I-PMe3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G** | -1796.05427209; Eh | ||||
26-Oct-2017 | /THF PhBr | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G** | -244.896841005; Eh | ||||
26-Oct-2017 | /Other_Phosphines 4-I-PMePh2 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -2946.83103576; Eh |
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