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 | /NMR_IR/NMR/B3LYP/OMe/IC_Me/NMR NMR | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1878.31864583; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/B3LYP/OH/IC/Rot_4 5 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1838.98163927; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/B3LYP/OH/IC/Rot_4 0 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1839.01248042; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/B3LYP/TMS/NMR NMR | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -449.295104512; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/B3LYP/OMe/IC_Me/IC_Me_3/Opt Opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -1878.31895931; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/B3LYP/OH/IC/Rot_4/10 10 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1838.98621886; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/wB97xD/OH/IC/NMR NMR | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -1838.32362669; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/wB97xD/OH/IC/Butanone Butanone | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -1838.32464845; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/B3LYP/OH/IC/IC_2/Opt Opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -1839.01614752; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/B3LYP/OMe/Glycidol_Me/Glycidol_2/NMR NMR | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -307.745165095; Eh |
Results 71-80 of 701 (Search time: 0.002 seconds).
Discover
Subject
- 701 Alcohols
- 701 Aluminum
- 701 Cyclic carbonates
- 701 Epoxy-alcohols
- 701 Homogeneous catalysis
- 701 IR spectroscopy
- 701 NMR spectroscopy
- 701 Reaction mechanisms
Calculation type