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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 10-Feb-2019 | K_AdCN | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RPM6 | - | - | |||
![]() | 15-Jan-2025 | kelly-0-0w-ox_1_2_1354799_out | Swart, Marcel | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | - | - | -2268.16121569170627; Eh | |||
![]() | 15-Jan-2025 | kelly-0-0w_0_1_1354788_out | Swart, Marcel | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | - | - | -2268.34471430681970; Eh | |||
![]() | 15-Jan-2025 | kelly-1-0w-ox_1_2_1354862_out | Swart, Marcel | Orca; 6.0.0; RELEASE | Geometry optimization | - | - | -3110.82586133231780; Eh | |||
![]() | 15-Jan-2025 | kelly-1-0w_0_1_1354860_out | Swart, Marcel | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | - | - | -3111.00824776435365; Eh | |||
![]() | 15-Jan-2025 | kelly-1-Mg-xray-ClO4-2-ox_1_2_1353481_out | Swart, Marcel | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | - | - | -4908.56189064834325; Eh | |||
![]() | 15-Jan-2025 | kelly-1-Mg-xray-ClO4-2_0_1_1353152_out | Swart, Marcel | Orca; 6.0.0; RELEASE | Geometry optimization | - | - | -4908.46288960980382; Eh | |||
![]() | 15-Jan-2025 | kelly-1-Na-rot-ClO4-ox_1_2_1354786_out | Swart, Marcel | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | - | - | -4110.14405059483397; Eh | |||
![]() | 15-Jan-2025 | kelly-1-Na-rot-ClO4_0_1_1354713_out | Swart, Marcel | Orca; 6.0.0; RELEASE | Geometry optimization | - | - | -4110.30519029846437; Eh | |||
![]() | 15-Jan-2025 | kelly-2-0w-ox_1_2_1354865_out | Swart, Marcel | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | - | - | -3992.73636205465300; Eh | |||
![]() | 15-Jan-2025 | kelly-2-0w_0_1_1354863_out | Swart, Marcel | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | - | - | -3992.91645834144583; Eh | |||
![]() | 15-Jan-2025 | kelly-2-Mg-ClO4-2-ox_1_2_1354707_out | Swart, Marcel | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | - | - | -7435.38190597245921; Eh | |||
![]() | 15-Jan-2025 | kelly-2-Mg-ClO4-2_0_1_1353451_out | Swart, Marcel | Orca; 6.0.0; RELEASE | Geometry optimization | - | - | -7435.55101765265499; Eh | |||
![]() | 15-Jan-2025 | kelly-2-Na-ClO4-ox_1_2_1354797_out | Swart, Marcel | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | - | - | -5838.54762334299448; Eh | |||
![]() | 15-Jan-2025 | kelly-2-Na-ClO4_0_1_1354715_out | Swart, Marcel | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | - | - | -5838.67045548972601; Eh | |||
![]() | 28-Jul-2022 | KIE_RC_S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -4883.5405296; Eh | |||
![]() | 28-Jul-2022 | KIE_RC_S2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -4883.5243857; Eh | |||
![]() | 28-Jul-2022 | KIE_TS_carb-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2SVP | -3974.64865664; Eh | |||
![]() | 28-Jul-2022 | KIE_ts_oxo_S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2SVP | -4879.60256632; Eh | |||
![]() | 13-May-2021 | kite | lopez, ricard | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | - |