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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Oct-2023 | /TPP A2 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06 | CC-PVDZ | -4331.83354702; Eh | |||
 | 25-Oct-2023 | /TPP PPh3 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06 | CC-PVDZ | -1035.75873982; Eh | |||
 | 25-Oct-2023 | /PathC TSC4C5 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM06 | CC-PVDZ | -3487.86546197; Eh | |||
 | 25-Oct-2023 | /PathC TSA4C4 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM06 | CC-PVDZ | -3487.85960919; Eh | |||
 | 25-Oct-2023 | /PathC C5 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06 | CC-PVDZ | -3487.88344952; Eh | |||
 | 25-Oct-2023 | /PathC C4 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06 | CC-PVDZ | -3487.89198879; Eh | |||
 | 10-Apr-2024 | /1_1 frq_explsolv_opt_w_al | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point Minimum | DFT | def2-TZVP | -5142.01056659; Eh | |||
| 10-Apr-2024 | /1_1 frq_explsolv_opt_w_b | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point Minimum | DFT | def2-TZVP | -4924.34553978; Eh | |||
| 10-Apr-2024 | /NNLA_PES ltang_sp172_w_b | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point | DFT | def2-TZVP | -4924.34551513; Eh | |||
| 10-Apr-2024 | /NNLA_PES ltang_es_w_b | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -4924.34955252; Eh |
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