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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_QZVP M16 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -1493.12077354; Eh | ||||
14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_QZVP M12 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -1491.42555814; Eh | ||||
14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_QZVP M14 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -1491.41614244; Eh | ||||
14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_QZVP M13 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -1491.41980286; Eh | ||||
14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_QZVP M11 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GEN | -2293.67208695; Eh | ||||
14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_QZVP M18 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GEN | -1948.58795262; Eh | ||||
14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_QZVP M10 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GEN | -2293.67764544; Eh | ||||
14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_QZVP M23 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -1148.03481912; Eh | ||||
14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_QZVP M22 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -1148.04064312; Eh | ||||
14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_QZVP M21 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -1146.33656201; Eh |
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- 25 Chelates
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- 25 Radiopharmaceuticals
- 25 Titanium
- 25 Zirconium
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- 25 Gaussian