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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Jan-2019 | /Gas_Opt/B3LYP/TS1/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311G** | -1502.7178725; Eh | ||||
30-Jan-2019 | /Gas_Opt/B3LYP/Reactants/Epoxyhexane/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -311.1398549; Eh | ||||
30-Jan-2019 | /Gas_Opt/B3LYP/Int2/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311G** | -1691.3688454; Eh | ||||
30-Jan-2019 | /Gas_Opt/B3LYP/CC CC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -499.799288481; Eh | ||||
30-Jan-2019 | /Gas_Opt/B3LYP/FC/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311G** | -1679.8273796; Eh | ||||
30-Jan-2019 | /Gas_Opt/B3LYP/FC FC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | 6-311G** | -1679.80447689; Eh | ||||
30-Jan-2019 | /Gas_Opt/B3LYP/IC/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311G** | -1491.1613417; Eh | ||||
30-Jan-2019 | /Gas_Opt/B3LYP/CC/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -499.8093339; Eh | ||||
30-Jan-2019 | /Gas_Opt/B3LYP/TS_isom TS_isom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311G** | -1691.30004445; Eh | ||||
30-Jan-2019 | /Gas_Opt/B3LYP/TS_isom/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311G** | -1691.3604835; Eh |
Results 31-40 of 107 (Search time: 0.002 seconds).