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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Jan-2019 | /Solv_Opt/B3LYP/TS1 TS1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311G** | -1502.73921091; Eh | ||||
30-Jan-2019 | /Solv_Opt/B3LYP/TS3 TS3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311G** | -1691.38672781; Eh | ||||
30-Jan-2019 | /Solv_Opt/B3LYP/TS_isom TS_isom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311G** | -1691.38679517; Eh | ||||
30-Jan-2019 | /Solv_Opt/B3LYP/TS2 TS2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311G** | -1691.38376731; 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/TS1 TS1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311G** | -1502.64499749; Eh | ||||
30-Jan-2019 | /Gas_Opt/B3LYP/TS2 TS2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-311G** | -1691.30756169; Eh | ||||
30-Jan-2019 | /Gas_Opt/B3LYP/TS3 TS3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-311G** | -1691.30073336; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3BJ B3LYP_D3BJ | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | - | -2104.11753328; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3 B3LYP_D3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | - | -2104.02860710; Eh |
Results 1-10 of 11 (Search time: 0.002 seconds).