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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-Jan-2023 | IQ-Me_S0_Min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-311G(D,P) | -1323.95248295; Eh | ||||
3-Jan-2023 | IQ-Me_S0_Min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | 6-311G(D,P) | -1322.93415064; Eh | ||||
3-Jan-2023 | IQ-Me_S1_Min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE; TD-FC | 6-311G(D,P) | -1322.92531398; Eh | ||||
15-Dec-2021 | Iq_mecp | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2488.8430956; Eh | ||||
15-Dec-2021 | Iq_pytacn | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2257.7648946; Eh | ||||
5-Jul-2022 | isomerization_RC_CF3 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UM06L | DEF2SVP | -2706.84879694; Eh | ||||
5-Jul-2022 | isomerization_reactant_complex_H | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UM06L | DEF2SVP | -2370.10153266; Eh | ||||
5-Jul-2022 | isomerization_reactant_complex_OMe | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UM06L | DEF2SVP | -2484.53538139; Eh | ||||
5-Jul-2022 | isomerization_TS_CF3 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UM06L | DEF2SVP | -2706.81046987; Eh | ||||
5-Jul-2022 | isomerization_TS_H | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UM06L | DEF2SVP | -2370.06982102; Eh | ||||
5-Jul-2022 | isomerization_TS_OMe | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UM06L | DEF2SVP | -2484.50013958; Eh | ||||
15-Dec-2021 | IV_d_mecp | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2488.838672; Eh | ||||
15-Dec-2021 | IV_sext_pytacn | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2257.7565323; Eh | ||||
10-Feb-2019 | K_AdCN | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RPM6 | - | - | ||||
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) | - | ||||
27-Sep-2021 | KO2m_freq | D’Amore, Lorenzo | ADF; | Single point | BP86 | TZP; DZP | - |