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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Jul-2019 | /pm6/toluene tmabr | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | VSTO-6G ZDO | - | ||||
24-Jul-2019 | /pm6/toluene ts2 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPM6 | VSTO-6G ZDO | -0.351872450473; Eh | ||||
24-Jul-2019 | /pm6/toluene ts1 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPM6 | VSTO-6G ZDO | -0.320977727745; Eh | ||||
24-Jul-2019 | /pm6/toluene tma | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | VSTO-6G ZDO | 0.153558141287; Eh | ||||
10-Jan-2020 | hemicarbonate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | VSTO-6G ZDO | -0.402189358054; Eh | ||||
10-Jan-2020 | propylene_carbonate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | VSTO-6G ZDO | -0.224678622671; Eh | ||||
10-Jan-2020 | hemicarbonate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | VSTO-6G ZDO | -0.366830278408; Eh | ||||
10-Jan-2020 | propylene_oxide | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | VSTO-6G ZDO | - | ||||
10-Jan-2020 | tmabr | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | VSTO-6G ZDO | - | ||||
10-Jan-2020 | ts1 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPM6 | VSTO-6G ZDO | -0.348540700327; Eh |
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