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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Apr-2019 | G32_P109_OH21 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1947.86832985; Eh | |||
 | 5-May-2023 | /NBO7 dpip_Cu2_OH_TFA3_triplet_NBO7 | Ieritano, Christian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | DEF2TZVPP | -5826.106907; Eh | |||
| 5-May-2023 | /NBO7 bpnp_Cu2_OH_TFA3_triplet_NBO7 | Ieritano, Christian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | DEF2TZVPP | -5848.1894839; Eh | |||
 | 19-Mar-2021 | NaFe-1TMP-partial-diss_TS1 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2712.22227836; Eh | |||
 | 19-Mar-2021 | NaFe-1TMP-Toluene_TS2 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2983.73262462; Eh | |||
 | 2-Mar-2022 | 28-S | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | UwB97XD | 6-311++G(D,P) | - | |||
 | 2-Mar-2022 | 34-S | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | 6-311++G(D,P) | - | |||
 | 2-Mar-2022 | 48-TSS-S | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | 6-311++G(D,P) | - | |||
 | 2-Mar-2022 | 48-TSS-T | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | 6-311++G(D,P) | - | |||
 | 2-Mar-2022 | 49-S | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | 6-311++G(D,P) | - |
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