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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Oct-2017 | /Toluene TS_H_abstraction_Toluene | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -503.285594423; Eh | |||
 | 26-Oct-2017 | /Other_Phosphines 5-I_T-PMePh2 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G(d,p) | -2946.82830820; Eh | |||
 | 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 | |||
 | 13-Jul-2018 | /B3LYPD3_calculations O2 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311++G** | -150.377261042; Eh | |||
 | 13-Jul-2018 | /B3LYPD3_calculations c5-O2-T | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311++G** | -1621.77083293; Eh | |||
 | 26-Jan-2017 | 2b | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -993.182776456; Eh |
Results 31-40 of 128 (Search time: 0.001 seconds).