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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Mar-2020 | /TPSS_BS1_optimized_structures tpss_pha_ts1 | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RTPSSTPSS | 6-31G(D,P) SDDALL GEN | -2742.60334201; Eh | ||||
22-Mar-2020 | /TPSS_BS1_optimized_structures ga_tpss_dmadts | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RTPSSTPSS | 6-31G(D,P) SDDALL GEN | -2967.31784244; Eh | ||||
3-Feb-2024 | TS2-3 | Barroso, Jorge | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization TS | RTPSSTPSS | DEF2SVP | -2641.07073613; Eh | ||||
3-Feb-2024 | TS1-2 | Barroso, Jorge | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization TS | RTPSSTPSS | DEF2SVP | -2641.06961805; Eh | ||||
3-Feb-2024 | 1 | Barroso, Jorge | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization TS | RTPSSTPSS | DEF2SVP | -2641.09113028; Eh | ||||
3-Feb-2024 | 2 | Barroso, Jorge | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization TS | RTPSSTPSS | DEF2SVP | -2641.09638567; Eh | ||||
3-Feb-2024 | 3 | Barroso, Jorge | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization TS | RTPSSTPSS | DEF2SVP | -2641.08616173; Eh |
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