Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-Oct-2019 | /Racemization/TMA_Cat/Ensemble/PM6 Ensemble-Oriented | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | VSTO-6G ZDO | -0.306980217793; Eh | ||||
8-Oct-2019 | /Racemization/TMA_Cat/PM6/TS1/Before Before | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | VSTO-6G ZDO | -0.299247180580; Eh | ||||
8-Oct-2019 | /Racemization/TMA_Cat/PM6/TS2/Freq2 Freq2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPM6 | VSTO-6G ZDO | -0.298888571472; Eh | ||||
8-Oct-2019 | /Racemization/TMA_Cat/PM6/TS2/Freq Freq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPM6 | VSTO-6G ZDO | -0.298806546851; Eh | ||||
8-Oct-2019 | /Racemization/TMA_Cat/PM6/TMA TMA | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | VSTO-6G ZDO | - | ||||
8-Oct-2019 | /Racemization/TMA_Cat/PM6/GC_R GC_R | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | VSTO-6G ZDO | -0.287457266542; Eh | ||||
8-Oct-2019 | /Racemization/TMA_Cat/PM6/Int Int | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | VSTO-6G ZDO | -0.299301186575; 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 | /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 |
Results 11-20 of 62 (Search time: 0.001 seconds).
Discover
Subject