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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Aug-2021 | 2a_conf_24 | Merrill, Amy | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
| 25-Aug-2021 | 2a_conf_26 | Merrill, Amy | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
| 25-Aug-2021 | 2a_conf_28 | Merrill, Amy | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
| 25-Aug-2021 | 2a_conf_29 | Merrill, Amy | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
| 25-Aug-2021 | 2a_conf_3 | Merrill, Amy | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
| 25-Aug-2021 | 2a_conf_39 | Merrill, Amy | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
| 25-Aug-2021 | 2a_conf_40 | Merrill, Amy | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
| 25-Aug-2021 | 2a_conf_44 | Merrill, Amy | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
| 25-Aug-2021 | 2a_conf_6 | Merrill, Amy | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
| 25-Aug-2021 | 2a_conf_7 | Merrill, Amy | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
| 25-Aug-2021 | 2a_conf_9 | Merrill, Amy | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
 | 2-Aug-2021 | 2a_NMR | Castro, Abril C. | ADF; 2017 | Single point NMR | - | - | ||||
 | 31-Mar-2023 | 2AminoEthylPhos | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -703.36398290; Eh | |||
 | 31-Mar-2023 | 2AMINOETHYLPHOS_2 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -703.34673523; Eh | |||
 | 31-Mar-2023 | 2AMINOETHYLPHOS_3 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -703.34069865; Eh | |||
 | 25-Sep-2023 | 2b-opt | Phung, Quan | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | DEF2-SVP; def2-TZVP | -12274.23892767; Eh | |||
 | 25-Sep-2023 | 2b-tddft | Phung, Quan | Orca; 5.0.4; RELEASE | Single point | - | SARC-ZORA-TZVP | -187524.91081470; Eh | |||
 | 25-Sep-2023 | 2c-opt | Phung, Quan | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | DEF2-SVP; def2-TZVP | -12030.20470998; Eh | |||
 | 25-Sep-2023 | 2c-tddft | Phung, Quan | Orca; 5.0.4; RELEASE | Single point | - | SARC-ZORA-TZVP | -187278.70070548; Eh | |||
| 6-Nov-2023 | 2Cu-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -427.60010666; eV |