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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 6-Oct-2023 | /GeomOpt_PBEPBE_GD3MBJ Ru20_11 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2135.4308435; Eh | |||
![]() | 6-Oct-2023 | /GeomOpt_PBEPBE_GD3MBJ Ru9_11 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2056.9002513; Eh | |||
![]() | 6-Oct-2023 | /GeomOpt_PBEPBE_GD3MBJ Ru20_9 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2449.5114292; Eh | |||
![]() | 6-Oct-2023 | /GeomOpt_PBEPBE_GD3MBJ pyridine | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -247.8995485; Eh | |||
![]() | 6-Oct-2023 | /SP_PBEPBE_GD3MBJ_C6H6 Ru10_11 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2056.8776536; Eh | |||
![]() | 6-Oct-2023 | /GeomOpt_PBEPBE_GD3MBJ 9 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -1238.3599649; Eh | |||
![]() | 6-Oct-2023 | /GeomOpt_PBEPBE_GD3MBJ styrene | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -309.2718968; Eh | |||
![]() | 6-Oct-2023 | /GeomOpt_PBEPBE_GD3MBJ Ru10_11 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2056.8776536; Eh | |||
![]() | 6-Oct-2023 | /GeomOpt_PBEPBE_GD3MBJ Ru13_9 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2523.0829249; Eh | |||
![]() | 6-Oct-2023 | /GeomOpt_PBEPBE_GD3MBJ Ru13_11 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2209.1780484; Eh |
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- 16 Ruthenium
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