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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 6-Oct-2023 | /SP_PBEPBE_GD3MBJ_C6H6 Ru20_9 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -2450.07431848; Eh | |||
![]() | 6-Oct-2023 | /SP_PBEPBE_GD3MBJ_C6H6 Ru9_9 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -2371.51887841; Eh | |||
![]() | 6-Oct-2023 | /SP_PBEPBE_GD3MBJ_C6H6 11 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GEN | -924.612070000; Eh | |||
![]() | 6-Oct-2023 | /SP_PBEPBE_GD3MBJ_C6H6 9 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GEN | -1238.81575958; 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 M15 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -1493.12797907; Eh | |||
![]() | 14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_QZVP M17 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -1493.11826320; Eh | |||
![]() | 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 M1 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GEN | -1444.65288902; Eh | |||
![]() | 14-Mar-2024 | /PBEPBE_GD3MBJ_SMDwater_def2_QZVP M2 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GEN | -1444.62456112; Eh |
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Subject
- 115 Metathesis
- 115 Olefin metathesis
- 25 Chelates
- 25 Hafnium
- 25 Radiochemistry
- 25 Radiopharmaceuticals
- 25 Titanium
- 25 Zirconium
- 19 Carbene ligands
- 19 Ligand design
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