Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 1-Dec-2017 | /Racemization/TS_Rac/Freq Freq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -456.264743798; Eh | |||
![]() | 1-Dec-2017 | /Racemization/From6RingTo5/Al_Cat/No_CO2/Scan_Alter Scan_Alter | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -2026.33463047; Eh | |||
![]() | 1-Dec-2017 | /Racemization/Scan2 Scan2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -456.248261164; Eh | |||
![]() | 1-Dec-2017 | /NMR_IR/NMR/B3LYP/OH/IC/Rot_4 9 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1838.93183561; Eh | |||
![]() | 1-Dec-2017 | /NMR_IR/NMR/B3LYP/OH/IC/Rot_3 7 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1838.19733136; Eh | |||
![]() | 1-Dec-2017 | /NMR_IR/NMR/B3LYP/OH/Glycidol/Glycidol_3/NMR NMR | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -268.432722877; Eh | |||
![]() | 1-Dec-2017 | /NMR_IR/NMR/B3LYP/OH/IC/Rot_3 9 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1839.01031679; Eh | |||
![]() | 1-Dec-2017 | /NMR_IR/NMR/B3LYP/OH/IC/Rot_3/10 10 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1839.00894838; Eh | |||
![]() | 1-Dec-2017 | /NMR_IR/NMR/B3LYP/OH/IC/Rot_4 7 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1838.80541171; Eh | |||
![]() | 1-Dec-2017 | /NMR_IR/NMR/B3LYP/OH/IC/Rot_3 3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1838.82059351; Eh |
Results 1-10 of 287 (Search time: 0.001 seconds).
Discover
Subject
- 286 Homogeneous catalysis
- 170 Alcohols
- 169 Aluminum
- 169 Cyclic carbonates
- 169 Epoxy-alcohols
- 169 Glycidol
- 169 IR spectroscopy
- 169 NMR spectroscopy
- 169 Reaction mechanisms
- 117 Copolymerization
- next >