Browsing by Subject Density functional calculations
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Apr-2018 | 10 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -2993.91498325; Eh | |||
 | 19-Apr-2018 | 10p | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -2993.91562074; Eh | |||
 | 19-Apr-2018 | 11 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -2993.94930150; Eh | |||
 | 19-Apr-2018 | 11p | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -2993.94658089; Eh | |||
 | 19-Apr-2018 | 12 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -2993.96097200; Eh | |||
 | 19-Apr-2018 | 12-CuII-CuI | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB97D | LANL2DZ; 6-31G* | -2229.97704733; Eh | |||
 | 19-Apr-2018 | 12-CuII-CuII | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB97D | LANL2DZ; 6-31G* | -2690.18282585; Eh | |||
 | 19-Apr-2018 | 12-RhI | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | LANL2DZ; 6-31G* | -303.048678591; Eh | |||
 | 19-Apr-2018 | 12-RhII | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB97D | LANL2DZ; 6-31G* | -763.343446901; Eh | |||
 | 19-Apr-2018 | 13 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -2226.89862742; Eh | |||
 | 19-Apr-2018 | 13sing | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311++G** | -2226.90567885; Eh | |||
 | 19-Apr-2018 | 15 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311++G** | -1070.23762222; Eh | |||
 | 19-Apr-2018 | 15Ag | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311++G** | -1819.28779144; Eh | |||
 | 19-Apr-2018 | 15p | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311++G** | -1070.23640683; Eh | |||
 | 19-Apr-2018 | 16 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311++G** | -1070.25883727; Eh | |||
 | 19-Apr-2018 | 17 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311++G** | -881.702948789; Eh | |||
 | 21-Aug-2024 | 17O-NMR_A-α-AsV3W9O40 | Buils, Jordi | AMS; 2021.101; r94406 | Single point NMR | OPBE | TZP | -460.104500; eV | |||
 | 21-Aug-2024 | 17O-NMR_B-α-AsV3W9O39 | Buils, Jordi | AMS; 2021.101; r94406 | Single point NMR | OPBE | TZ2P | -462.009189; eV | |||
 | 21-Aug-2024 | 17O_NMR_(AsW9O33)2(VO)3 | Buils, Jordi | AMS; 2021.101; r94406 | Single point NMR | OPBE | TZP | -801.895022; eV | |||
 | 19-Apr-2018 | 18 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311++G** | -1819.30070720; Eh |