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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 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 1-I-PPh3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -3522.20848963; Eh | ||||
26-Oct-2017 | /Other_Phosphines PMe2Ph | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -652.964031445; Eh | ||||
26-Oct-2017 | /Other_Phosphines 2-I-PMe2Ph | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(d,p) | -2371.49605135; Eh | ||||
26-Oct-2017 | /THF TS-9-3-I-PMe3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G** | -1334.89533628; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations TS-3-OAc | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1737.98290065; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations c6-OAc | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1851.00326084; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations c6-yne | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1930.78657929; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations c6 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1622.27265526; Eh |
Results 21-30 of 176 (Search time: 0.002 seconds).