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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-May-2021 | /NBO pOiPr_Ei_TS_NBO | Ieritano, Christian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | DEF2TZVPP | - | |||
 | 7-May-2021 | /NBO pOEt_Ei_TS_NBO | Ieritano, Christian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | DEF2TZVPP | - | |||
 | 7-May-2021 | /NBO pOtBu_Ei_TS_NBO | Ieritano, Christian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | DEF2TZVPP | - | |||
 | 9-Oct-2023 | HTEOA | Penas, Francesc | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | GEN | -518.398869425; Eh | |||
 | 9-Oct-2023 | TEOA | Penas, Francesc | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | GEN | -517.915110045; Eh | |||
 | 9-Oct-2023 | RuIIbpy3 | Penas, Francesc | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GEN | -1579.46354227; Eh |
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