Browsing by Author Jover Modrego, Jesús
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Jul-2020 | Acetonitrile | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -132.665080875; Eh | ||||
21-Jul-2020 | Aniline | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -287.421518073; Eh | ||||
1-Oct-2021 | atfms | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -853.340617254; Eh | ||||
1-Oct-2021 | atfms_9BBN_am | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -1192.26077870; Eh | ||||
1-Oct-2021 | atfms_9BBN_m | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -1192.26022305; Eh | ||||
1-Oct-2021 | atfmsCOO_Cs | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP DEF2SVP GEN | -1062.86937164; Eh | ||||
23-Sep-2022 | /C6F5_Bpin/Bpin_real C6F5-Bpin | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G* GEN | -1139.10152530; Eh | ||||
23-Sep-2022 | /C6F5_Bpin/Bpin_real Cu_phen_F_C6F5-Bpin | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GEN | -2008.06325986; Eh | ||||
23-Sep-2022 | /C6F5_Bpin/Bpin_real F-Bpin | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G* GEN | -511.200235561; Eh | ||||
23-Sep-2022 | /C6F5_Bpin/Bpin_real TMTS_C6F5-Bpin | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-31G* SDD GEN | -2008.04676608; Eh | ||||
23-Sep-2022 | /C6F5_Bpin/Bpin_real/large_basis_sets C6F5-Bpin | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G** GEN | -1139.4667233; Eh | ||||
23-Sep-2022 | /C6F5_Bpin/Bpin_real/large_basis_sets Cu_phen_F_C6F5-Bpin | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G** GEN | -2008.6090826; Eh | ||||
23-Sep-2022 | /C6F5_Bpin/Bpin_real/large_basis_sets F-Bpin | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G** GEN | -511.3615474; Eh | ||||
23-Sep-2022 | /C6F5_Bpin/Bpin_real/large_basis_sets TMTS_C6F5-Bpin | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G** GEN | -2008.5962086; Eh | ||||
23-Sep-2022 | /C6F5_Bpin/mMe_PhI C6F5Ph-mMePh | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G* GEN | -998.768923539; Eh | ||||
23-Sep-2022 | /C6F5_Bpin/mMe_PhI Cu_Phen_C6F5_mMePhI | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GEN | -1779.27072365; Eh | ||||
23-Sep-2022 | /C6F5_Bpin/mMe_PhI Cu_Phen_C6F5mMePh_I | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GEN | -1779.35147030; Eh | ||||
23-Sep-2022 | /C6F5_Bpin/mMe_PhI OATS | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-31G* SDD GEN | -1779.23218698; Eh | ||||
23-Sep-2022 | /C6F5_Bpin/mMe_PhI/large_basis_sets C6F5Ph-mMePh | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G** GEN | -999.0853054; Eh | ||||
23-Sep-2022 | /C6F5_Bpin/mMe_PhI/large_basis_sets Cu_Phen_C6F5_mMePhI | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G** GEN | -2064.1270497; Eh |