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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-Jan-2020 | br_anion | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RM062X | 6-311+G(D,P) | -2574.34314498; Eh | ||||
10-Jan-2020 | br_anion | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RM062X | 6-311+G(D,P) | -2574.30981246; Eh | ||||
24-Jul-2019 | /m062x/toluene br_anion | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RM062X | 6-311+G(D,P) | -2574.30981246; Eh | ||||
24-Jul-2019 | /pm7/propylene_carbonate br_anion | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Single point TS | - | VSTO-6G ZDO | -0.180405083024; Eh | ||||
24-Jul-2019 | /pm6/propylene_carbonate br_anion | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RPM6 | VSTO-6G ZDO | -0.176011816508; Eh | ||||
24-Jul-2019 | /m062x/propylene_carbonate br_anion | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RM062X | 6-311+G(D,P) | -2574.34314498; Eh | ||||
10-Jan-2020 | br_anion | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RPM6 | VSTO-6G ZDO | -0.176011816508; Eh | ||||
10-Jan-2020 | br_anion | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Single point TS | - | VSTO-6G ZDO | -0.180405083024; Eh |
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