Browsing by Author Dias da Silva, Gabriela
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Aug-2025 | /bases/aug_cc_pvtz/Cl opt_Cl | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Single point | DFT | aug-cc-pVTZ | -460.31048841; Eh | |||
 | 26-Aug-2025 | /bases/aug_cc_pvtz/Cl2 opt_se-met_2Cl | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization | DFT | aug-cc-pvtz | -3401.97800030; Eh | |||
 | 26-Aug-2025 | /bases/aug_cc_pvtz/Cl_OH opt_se-met_Cl-OH | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization | DFT | aug-cc-pvtz | -3017.57459937; Eh | |||
 | 26-Aug-2025 | /bases/aug_cc_pvtz/Cl_SH opt_se-met_Cl-SH | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization | DFT | aug-cc-pvtz | -3340.55539865; Eh | |||
 | 26-Aug-2025 | /bases/aug_cc_pvtz/H2O opt_H2O | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization Minimum | DFT | aug-cc-pvtz | -76.46606501; Eh | |||
 | 26-Aug-2025 | /bases/aug_cc_pvtz/H2S opt_H2S | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization Minimum | DFT | aug-cc-pvtz | -399.43218096; Eh | |||
 | 26-Aug-2025 | /bases/aug_cc_pvtz/H3O opt_H3O | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization | DFT | aug-cc-pvtz | -76.69894691; Eh | |||
 | 26-Aug-2025 | /bases/aug_cc_pvtz/HCl opt_HCl | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization Minimum | DFT | aug-cc-pvtz | -460.77526904; Eh | |||
 | 26-Aug-2025 | /bases/aug_cc_pvtz/intermediario_O opt_intermediario_O | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization | DFT | aug-cc-pvtz | -2556.69909649; Eh | |||
 | 26-Aug-2025 | /bases/aug_cc_pvtz/intermediario_OH opt_intermediario_OH | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization | DFT | aug-cc-pvtz | -2557.06749807; Eh | |||
 | 26-Aug-2025 | /bases/aug_cc_pvtz/OH opt_OH | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization Minimum | DFT | aug-cc-pvtz | -75.83619550; Eh | |||
 | 26-Aug-2025 | /bases/aug_cc_pvtz/OH2 opt_se-met_2OH | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization | DFT | aug-cc-pvtz | -2633.16526186; Eh | |||
 | 26-Aug-2025 | /bases/aug_cc_pvtz/OH_SH opt_se-met_OH-SH | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization | DFT | aug-cc-pvtz | -2956.14359064; Eh | |||
 | 26-Aug-2025 | /bases/aug_cc_pvtz/SH opt_SH | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization Minimum | DFT | aug-cc-pvtz | -398.86628620; Eh | |||
 | 26-Aug-2025 | /bases/aug_cc_pvtz/SH2 opt_se-met_2SH | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization | DFT | aug-cc-pvtz | -3279.12665449; Eh | |||
 | 26-Aug-2025 | /bases/aug_cc_pvtz_s_dispersao/Cl opt_Cl | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Single point | DFT | aug-cc-pVTZ | -460.31048841; Eh | |||
 | 26-Aug-2025 | /bases/aug_cc_pvtz_s_dispersao/Cl2 opt_se-met_2Cl | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization | DFT | aug-cc-pvtz | -3401.97800030; Eh | |||
 | 26-Aug-2025 | /bases/aug_cc_pvtz_s_dispersao/intermediario_O opt_intermediario_O | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization Minimum | DFT | cc-pvtz | -2556.68168034; Eh | |||
 | 26-Aug-2025 | /bases/aug_cc_pvtz_s_dispersao/intermediario_OH opt_intermediario_OH | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization | DFT | aug-cc-pvtz | -2557.06749807; Eh | |||
 | 26-Aug-2025 | /bases/aug_cc_pvtz_s_dispersao/OH opt_OH | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization Minimum | DFT | aug-cc-pvtz | -75.83619550; Eh |