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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Apr-2021 | /models_type3/species_1 doublet_sv-p | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -5794.62867612; Eh | ||||
30-Apr-2021 | /models_type3/species_2a doublet_sv-p | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -5794.16173200; Eh | ||||
30-Apr-2021 | /models_type3/species_3 doublet_sv-p | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -5793.67875356; Eh | ||||
30-Apr-2021 | /models_type3/species_3 sextet_sv-p | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -5793.66486108; Eh | ||||
30-Apr-2021 | /models_type3/species_A doubl_sv-p | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | - | ||||
30-Apr-2021 | /models_type3/species_B quartet_sv-p | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -5565.03502457; Eh | ||||
30-Apr-2021 | /models_type3/species_1 quartet_sv-p | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -5794.62799193; Eh | ||||
30-Apr-2021 | /models_type2/species_2b quartet_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -2782.37253435; Eh | ||||
30-Apr-2021 | /models_type2/species_2b doublet_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -2782.38056530; Eh | ||||
30-Apr-2021 | /models_type2/species_2b sextet_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -2782.36825205; Eh |
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