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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 1-Aug-2026 | /3-bromo-2-silylbenzofuran VII | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | nosymm | 6-31G** LANL2DZ GENECP | -2334.80546516; Eh | |||
![]() | 1-Aug-2026 | /3-bromo-2-silylbenzofuran VIII | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | - | 6-31G** LANL2DZ GENECP | -2334.80271581; Eh | |||
![]() | 1-Aug-2026 | /3-bromo-2-silylbenzofuran IX | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | - | 6-31G** LANL2DZ GENECP | -2334.82934855; Eh | |||
![]() | 1-Aug-2026 | /3-bromo-2-silylbenzofuran XI | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | - | 6-31G** LANL2DZ GENECP | -2334.79599401; Eh | |||
![]() | 1-Aug-2026 | /3-bromo-2-silylbenzofuran X | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | - | 6-31G** LANL2DZ GENECP | -2334.77841608; Eh | |||
![]() | 1-Aug-2026 | /9-halophenanthrenes/PMe3 TS(III'-IV') | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | - | DEF2TZVP | -3788.02929708; Eh | |||
![]() | 1-Aug-2026 | /9-halophenanthrenes/PMe3 TS(II'-III') | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | - | DEF2TZVP | -3787.97579430; Eh | |||
![]() | 1-Aug-2026 | /9-halophenanthrenes/PMe3 TS(VI'-IV') | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | - | DEF2TZVP | -3787.99213684; Eh | |||
![]() | 1-Aug-2026 | /9-halophenanthrenes/PMe3 TS(I'-VI') | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | - | DEF2TZVP | -3787.96657749; Eh | |||
![]() | 1-Aug-2026 | /3-bromo-2-silylbenzofuran TS(VII-VIII) | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | - | 6-31G** LANL2DZ GENECP | -2334.76889502; Eh |
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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