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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Nov-2018 | /vacuum/metal_frag crh2o5b3lyp | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -468.620351614; Eh | ||||
9-Nov-2018 | /vacuum/metal_frag cunh33b3lyp | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -366.471193091; Eh | ||||
30-Apr-2019 | Ms_c2 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -2267.099623; Eh | ||||
30-Apr-2019 | Br_TS_c2p_c3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -25424.0542274; Eh | ||||
30-Apr-2019 | Br_c2F | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -25424.064633; Eh | ||||
30-Apr-2019 | Br_c2 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -25424.0805891; Eh | ||||
30-Apr-2019 | Br_MECP_c1_c2_F_T | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -25424.0318509; Eh | ||||
30-Apr-2019 | Br_MECP_c1_c2_T | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -25424.0309685; Eh | ||||
3-Oct-2019 | thf_dostranspf3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+G(D,P) SDD GEN | -4021.2318852; Eh | ||||
3-Oct-2019 | thf_dosmet240ph3freq | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+G(D,P) SDD GEN | -3425.5631103; Eh |
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- 739 Gaussian