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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Oct-2017 | /THF TS_H_abstraction_THF | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -464.165098393; Eh | |||
 | 26-Oct-2017 | /THF 6-Br-PMe3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -1566.19226774; Eh | |||
 | 26-Oct-2017 | /THF Phrad | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -231.634164717; Eh | |||
 | 26-Oct-2017 | /THF TS-4-5-I-PMe3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -1796.04522643; Eh | |||
 | 26-Oct-2017 | /THF 7-I-PMe3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -1103.20701080; Eh | |||
 | 26-Oct-2017 | /THF TS-4-5-Cl_T-PMe3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -2244.84805196; Eh | |||
 | 26-Oct-2017 | /THF TS-4-5-Br_T-PMe3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -1797.80474250; Eh | |||
 | 26-Oct-2017 | /THF 6-Cl-PMe3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -2013.24570877; Eh | |||
 | 26-Oct-2017 | /Other_Phosphines TS-4-5-I-PMe2Ph | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G(d,p) | -2371.43028050; Eh | |||
 | 26-Oct-2017 | /Other_Phosphines 5-I_T-PMe2Ph | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G(d,p) | -2371.44128873; Eh |
Results 21-30 of 128 (Search time: 0.002 seconds).