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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 7-I-PMe3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -1103.20701080; Eh | |||
 | 26-Oct-2017 | /THF TS-4-5-Cl_T-PMe3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -2244.84805196; Eh | |||
 | 26-Oct-2017 | /THF TS-8-9-Br-PMe3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G** | -1336.64193985; Eh | |||
 | 26-Oct-2017 | /THF 2-Br-PMe3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G** | -1797.88492862; Eh | |||
 | 26-Oct-2017 | /THF TS-4-5-Br_T-PMe3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -1797.80474250; Eh | |||
 | 26-Oct-2017 | /THF 6-Cl-PMe3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -2013.24570877; Eh | |||
 | 26-Oct-2017 | /Other_Phosphines TS-4-5-I-PMe2Ph | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G(d,p) | -2371.43028050; Eh | |||
 | 26-Oct-2017 | /Other_Phosphines NiPMe2Ph-2 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -1475.29545173; Eh | |||
 | 26-Oct-2017 | /Other_Phosphines PPh3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1036.54805321; Eh | |||
 | 26-Oct-2017 | /Other_Phosphines 5-I_T-PMe2Ph | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G(d,p) | -2371.44128873; Eh |
Results 31-40 of 127 (Search time: 0.001 seconds).