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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/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 | /pm6/propylene_carbonate hemicarbonate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | VSTO-6G ZDO | -0.402189358054; Eh | ||||
24-Jul-2019 | /pm6/propylene_carbonate propylene_carbonate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | VSTO-6G ZDO | -0.224678622671; Eh | ||||
24-Jul-2019 | /pm6/propylene_carbonate ts2 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPM6 | VSTO-6G ZDO | -0.379602736796; Eh | ||||
24-Jul-2019 | /pm6/propylene_carbonate ts1 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPM6 | VSTO-6G ZDO | -0.348540700327; Eh | ||||
24-Jul-2019 | /pm6/propylene_carbonate tma | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | VSTO-6G ZDO | 0.120547272725; Eh | ||||
24-Jul-2019 | /pm6/propylene_carbonate co2 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | VSTO-6G ZDO | -0.136748157787; Eh | ||||
24-Jul-2019 | /pm6/propylene_carbonate propylene_oxide | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | VSTO-6G ZDO | - | ||||
24-Jul-2019 | /pm6/propylene_carbonate tmabr | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | VSTO-6G ZDO | - | ||||
24-Jul-2019 | /pm6/toluene propylene_carbonate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | VSTO-6G ZDO | -0.219430689505; Eh |
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