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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Aug-2021 | 4a_conf_27 | Merrill, Amy | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
| 25-Aug-2021 | 4a_conf_3 | Merrill, Amy | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
| 25-Aug-2021 | 4a_conf_33 | Merrill, Amy | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
| 25-Aug-2021 | 4a_conf_35 | Merrill, Amy | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
| 25-Aug-2021 | 4a_conf_4 | Merrill, Amy | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
| 25-Aug-2021 | 4a_conf_5 | Merrill, Amy | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
| 25-Aug-2021 | 4a_conf_6 | Merrill, Amy | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
| 25-Aug-2021 | 4a_conf_61 | Merrill, Amy | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
| 25-Aug-2021 | 4a_conf_8 | Merrill, Amy | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
 | 31-Mar-2023 | 4AMINOSALICYLIC_ACID_NPROT | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -551.82797331; Eh | |||
 | 31-Mar-2023 | 4AMINOSALICYLIC_ACID_OPROT | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -551.84053632; Eh | |||
 | 18-Mar-2022 | 4b | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1372.31823278; Eh | |||
 | 17-Aug-2023 | 4doublet_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GEN | -2406.81166105; Eh | |||
 | 23-Oct-2023 | 4f_core,_1_te,_label_1 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only | Geometry optimization | DFT | - | -700.45967904; eV | |||
 | 23-Oct-2023 | 4f_core,_1_te,_label_2 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only | Geometry optimization | DFT | - | -700.41210724; eV | |||
 | 23-Oct-2023 | 4f_core,_1_te,_label_3 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only | Geometry optimization | DFT | - | -700.39770856; eV | |||
 | 23-Oct-2023 | 4f_core,_1_te,_label_4 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only | Geometry optimization | DFT | - | -700.42832396; eV | |||
 | 23-Oct-2023 | 4f_core,_1_te,_label_5 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only | Geometry optimization | DFT | - | -700.56915252; eV | |||
 | 23-Oct-2023 | 4f_core,_1_te,_label_6 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only | Geometry optimization | DFT | - | -700.45298642; eV | |||
 | 23-Oct-2023 | 4f_core,_1_te,_label_7 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-only | Geometry optimization | DFT | - | -700.17482111; eV |