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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Apr-2017 | /wB97xD Fluorobenzene | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -331.465126634; Eh | ||||
16-Jul-2018 | /Ru-PMe-OAc-Cl TS-4m-I4xm | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | sdd; 6-31+g* | -1976.14790213; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine n2-i1add-mix | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1259.92624089; Eh | ||||
16-Jul-2018 | /Ru-PMe-OAc-Cl TS-I7m-5m | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | sdd; 6-31+g* | -1976.14368165; Eh | ||||
1-Dec-2017 | /Racemization/Ep_Alk Ep_Alk | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -267.772995968; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine n2-i1add-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1259.90667255; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine n2-i1add-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D) | -1259.92514626; Eh | ||||
16-Jul-2018 | /Ru-iPr-Cl-First_Reaction-BSSE TS-I1-2 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | sdd; 6-311++g** | -2371.56542968; Eh | ||||
16-Jul-2018 | /Ru-iPr-Cl-First_Reaction-BSSE TS-1-I1 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | sdd; 6-311++g** | -2371.56869754; Eh | ||||
16-Jul-2018 | /Ru-iPr-Cl-Second_Reaction-BSSE TS-I2-I8 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | sdd; 6-311++g** | -2679.95223683; Eh |
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- 608 Homogeneous catalysis
- 518 DFT
- 497 Reaction mechanisms
- 469 Alcohols
- 469 Carbon dioxide fixation
- 447 Aluminum
- 447 Cyclic carbonates
- 447 Epoxy-alcohols
- 447 Glycidol
- 447 IR spectroscopy
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