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/BnNH2 BnNH2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -326.892549497; Eh | ||||
1-Dec-2017 | /Racemization/Scan1 Scan1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -456.270240836; Eh | ||||
1-Dec-2017 | /Racemization/From6RingTo5/Product_5 Product_5 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -456.932272340; Eh | ||||
1-Dec-2017 | /Racemization/From6RingTo5/No_Cat/Before Before | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -456.933533856; Eh | ||||
30-Jan-2019 | /Gas_Opt/wB97XD/FC/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311G** | -1679.387593; Eh | ||||
30-Jan-2019 | /Gas_Opt/wB97XD/FC FC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G** | -1679.36538643; Eh | ||||
30-Jan-2019 | /Gas_Opt/wB97XD/CC/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -499.6520499; Eh | ||||
30-Jan-2019 | /Gas_Opt/wB97XD/CC CC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -499.641728548; Eh | ||||
30-Jan-2019 | /Gas_Opt/wB97XD/Int2_l/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311G** | -1690.9488795; Eh | ||||
30-Jan-2019 | /Gas_Opt/wB97XD/Int1 Int1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G** | -1502.30301043; Eh |
Results 31-40 of 526 (Search time: 0.003 seconds).
Discover
Subject
- 447 Alcohols
- 447 Aluminum
- 447 Carbon dioxide fixation
- 447 Cyclic carbonates
- 447 Epoxy-alcohols
- 447 Glycidol
- 447 Homogeneous catalysis
- 447 IR spectroscopy
- 447 NMR spectroscopy
- 447 Reaction mechanisms
- next >