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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Mar-2021 | /GeomOpt_wB97XD M81 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RwB97XD | GENECP GEN | -1811.1514108; Eh | |||
 | 17-Mar-2021 | /GeomOpt_wB97XD M80 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RwB97XD | GENECP GEN | -2059.3815718; Eh | |||
 | 17-Mar-2021 | /GeomOpt_wB97XD M79 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RwB97XD | GENECP GEN | -2059.3867576; Eh | |||
 | 22-Oct-2020 | compound-1 | Jamieson, Cooper | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D) | -1479.44556550; Eh | |||
 | 22-Oct-2020 | R-1-prime-serine | Jamieson, Cooper | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D) | -1595.09346800; Eh | |||
 | 22-Oct-2020 | compound-R-1-prime | Jamieson, Cooper | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D) | -1479.39482464; Eh | |||
 | 22-Oct-2020 | compound-R-1 | Jamieson, Cooper | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D) | -1479.40167138; Eh | |||
 | 22-Oct-2020 | compound-1-prime | Jamieson, Cooper | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D) | -1479.44113447; Eh | |||
 | 22-Oct-2020 | TS-2-prime | Jamieson, Cooper | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D) | -1479.35671650; Eh | |||
 | 22-Oct-2020 | TS-2 | Jamieson, Cooper | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D) | -1479.36500391; Eh |
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