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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-May-2021 | /benchmarking/BP86_D3BJ_6_311+Gdp COD | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-311+G(D,P) GENECP | -312.1398999; Eh | |||
 | 30-May-2021 | /benchmarking/BP86_D3_6_311+Gdp COD | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-311+G(D,P) GENECP | -312.1269391; Eh | |||
 | 30-May-2021 | /benchmarking/BP86_D3_6_311+Gdp NiCODdppf | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-311+G(D,P) GENECP | -5080.4366606; Eh | |||
 | 30-May-2021 | /benchmarking/BP86_D3_6_311+Gdp Nidppf2 | Nelson, David | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-311+G(D,P) GENECP | -8027.992979; Eh | |||
 | 24-Mar-2023 | io_met_ethynyl_cage_gd3bj | Nieto Rodríguez, Marc | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-31G(D) | -6930.8342969; Eh | |||
| 24-Mar-2023 | io_met_azido_cage_gd3bj | Nieto Rodríguez, Marc | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-31G(D) | -7184.3979015; Eh | |||
| 24-Mar-2023 | io_ethynyl_cage_gd3bj | Nieto Rodríguez, Marc | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-31G(D) | -6616.2827007; Eh | |||
| 24-Mar-2023 | io_met_cage_gd3bj | Nieto Rodríguez, Marc | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-31G(D) | -6131.4375591; Eh | |||
| 24-Mar-2023 | io_ethynyl_gd3bj | Nieto Rodríguez, Marc | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-31G(D) | -399.6286539; Eh | |||
| 24-Mar-2023 | io_cl_ethynyl_cage_gd3bj | Nieto Rodríguez, Marc | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-31G(D) | -10293.2804098; Eh |
Results 41-50 of 55 (Search time: 0.002 seconds).