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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 1-Aug-2026 | /9-halophenanthrenes/NHC VI'' | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | - | DEF2TZVP | -3631.68555736; Eh | |||
![]() | 1-Aug-2026 | /9-halophenanthrenes/NHC TS(VI''-IV'') | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | nosymm; m06 | DEF2TZVP | -3631.67261158; Eh | |||
![]() | 1-Aug-2026 | /9-halophenanthrenes/PMe3 III' | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | nosymm | DEF2TZVP | -3788.03477143; Eh | |||
![]() | 1-Aug-2026 | /9-halophenanthrenes/PMe3 IV' | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | nosymm | DEF2TZVP | -3788.08165218; Eh | |||
![]() | 1-Aug-2026 | /9-halophenanthrenes/PMe3 I' | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | nosymm | DEF2TZVP | -3788.00533633; Eh | |||
![]() | 1-Aug-2026 | /9-halophenanthrenes/PMe3 TS(I'-II') | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | - | DEF2TZVP | -3787.97163747; Eh | |||
![]() | 1-Aug-2026 | /9-halophenanthrenes/NHC TS(V''-VI'') | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | - | DEF2TZVP | -3631.66056037; Eh | |||
![]() | 1-Aug-2026 | /9-halophenanthrenes/NHC TS(I''-V'') | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | - | DEF2TZVP | -3631.64867881; Eh | |||
![]() | 1-Aug-2026 | /9-halophenanthrenes/PMe3 VI' | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | - | DEF2TZVP | -3788.00541454; Eh | |||
![]() | 1-Aug-2026 | /9-halophenanthrenes/PMe3 II' | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | - | DEF2TZVP | -3787.99672037; 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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