Browsing by Author Bandeira, Nuno
Showing results 1 to 20 of 130
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Sep-2025 | 1_with_vacancy | Bandeira, Nuno | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | DKH-def2-SV(P); def2-tzvp/c; CPCM(acetonitrile); DKH-def2-TZVP | -3872.67903567; Eh | |||
| 26-Sep-2025 | 1_with_vacancy_+2e- | Bandeira, Nuno | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | DFT | DKH-def2-SV(P); def2-tzvp/c; CPCM(acetonitrile); DKH-def2-TZVP | -3872.88030638; Eh | |||
| 26-Sep-2025 | 1_with_vacancy_+_1e- | Bandeira, Nuno | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | DKH-def2-SV(P); def2-tzvp/c; CPCM(acetonitrile); DKH-def2-TZVP | -3872.82755323; Eh | |||
 | 16-Aug-2024 | /Acid_base_properties 8_waters | Bandeira, Nuno | Orca; 5.0.4; RELEASE | Single point | DFT | - | -610.87115686; Eh | |||
 | 16-Aug-2024 | /Acid_base_properties Deprotonated_TEOA | Bandeira, Nuno | Orca; 5.0.4; RELEASE | Single point | DFT | - | -516.86069106; Eh | |||
 | 16-Aug-2024 | /Acid_base_properties hydronium | Bandeira, Nuno | Orca; 5.0.4; RELEASE | Single point | DFT | - | -611.32466218; Eh | |||
 | 16-Aug-2024 | /Acid_base_properties protonated_DMF | Bandeira, Nuno | Orca; 5.0.4; RELEASE | Single point | DFT | - | -496.83910705; Eh | |||
 | 16-Aug-2024 | /Acid_base_properties Re(L1)(CO)3(HOCH2CH2NR2)_+_ | Bandeira, Nuno | Orca; 5.0.4; RELEASE | Single point | DFT | x2c-tzvpall | -20616.01650465; Eh | |||
 | 16-Aug-2024 | /Acid_base_properties Re(L1)(CO)3(OCH2CH2NR2) | Bandeira, Nuno | Orca; 5.0.4; RELEASE | Single point | DFT | x2c-tzvpall | - | |||
 | 16-Aug-2024 | /Acid_base_properties TEOAH | Bandeira, Nuno | Orca; 5.0.4; RELEASE | Single point | DFT | - | -517.39278293; Eh | |||
 | 16-Aug-2024 | /Acid_base_properties Two_DMF_molecules | Bandeira, Nuno | Orca; 5.0.4; RELEASE | Single point | DFT | - | -496.38227746; Eh | |||
| 26-Sep-2025 | /BIH/0e- BIH | Bandeira, Nuno | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | DKH-def2-SV(P); def2-tzvp/c; CPCM(acetonitrile); DKH-def2-TZVP | -689.53956096799789; Eh | |||
| 26-Sep-2025 | /BIH/1e- BI | Bandeira, Nuno | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | DKH-def2-SV(P); def2-tzvp/c; CPCM(acetonitrile); DKH-def2-TZVP | -688.91773017287005; Eh | |||
| 26-Sep-2025 | /BIH/1e- BI+ | Bandeira, Nuno | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | DKH-def2-SV(P); def2-tzvp/c; CPCM(acetonitrile); DKH-def2-TZVP | -688.74255152645094; Eh | |||
| 26-Sep-2025 | /BIH/1e- BIH+ | Bandeira, Nuno | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | DKH-def2-SV(P); def2-tzvp/c; CPCM(acetonitrile); DKH-def2-TZVP | -689.36539451065141; Eh | |||
 | 10-Oct-2023 | /bihyat bihyat(2-) | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -201.108273; eV | |||
 | 10-Oct-2023 | /bihyat UO2(bihyat) | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -252.523067; eV | |||
 | 10-Oct-2023 | /bihyat VO2(bihyat) | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -224.445532; eV | |||
 | 10-Sep-2019 | Ce(eta2-O2)(NO3)2 | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization | RI-MP2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -9728.06114221; Eh | |||
 | 10-Sep-2019 | Ce(O)(OH)(NO3)2 | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization Minimum | RI-MP2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -9728.70595124; Eh |