Browsing by Subject Supramolecular chemistry
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Feb-2019 | gaussian01 | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | - | |||
 | 14-Mar-2025 | I1 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2SVP | -4939.10214157; Eh | |||
 | 10-Feb-2019 | I1__AdCN | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RPM6 | - | - | |||
 | 10-Feb-2019 | I2_AdCN | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RPM6 | - | - | |||
 | 14-Mar-2025 | I2a | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -4939.08894891; Eh | |||
 | 14-Mar-2025 | I2b | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -4939.09933213; Eh | |||
 | 14-Mar-2025 | I2c | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -4939.09988483; Eh | |||
 | 14-Mar-2025 | I3 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -4939.13685731; Eh | |||
 | 10-Feb-2019 | I3_AdCN | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RPM6 | - | - | |||
 | 14-Mar-2025 | I4 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2SVP | -4939.13907253; Eh | |||
 | 10-Feb-2019 | I4_AdCN | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RPM6 | - | - | |||
 | 14-Mar-2025 | I5 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -4939.13275363; Eh | |||
 | 14-Mar-2025 | I6 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -4939.12698955; Eh | |||
 | 10-Feb-2019 | K_AdCN | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RPM6 | - | - | |||
 | 14-Mar-2025 | NOH | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -927.492286335; Eh | |||
 | 14-Mar-2025 | NOHCAV | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -4478.38533462; Eh | |||
 | 12-Dec-2022 | SC5OMeB_4CHCl3 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | - | ZDO | -0.955296873082; Eh | |||
 | 12-Dec-2022 | SC5OMeB_MD | Lledó, Agustí | Amber; 20 | Molecular Dynamics | - | - | -0.7012501344; Eh | |||
 | 12-Dec-2022 | SC5OMeB_RNaphth | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | - | ZDO | -0.585157536596; Eh | |||
 | 12-Dec-2022 | SC5OMeB_RNaphth_MD | Lledó, Agustí | Amber; 20 | Molecular Dynamics | - | - | -0.6314864697599999; Eh |