Search
Add filters:
Use filters to refine the search results.
- previous
- 1
- next
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Feb-2017 | TS1_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | ONIOM; M062X; UFF | - | -983.264095149; Eh | |||
 | 3-Feb-2017 | TS2_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | ONIOM; M062X; UFF | - | -983.258099066; Eh | |||
 | 3-Feb-2017 | D_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | ONIOM; M062X; UFF | - | -983.351838610; Eh | |||
 | 3-Feb-2017 | TS3-H2O_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; M062X; UFF | - | -983.303119139; Eh | |||
 | 3-Feb-2017 | H_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; M062X; UFF | - | -1059.74111348; Eh | |||
 | 3-Feb-2017 | TS1-H2O_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | ONIOM; M062X; UFF | - | -1059.67291675; Eh | |||
 | 3-Feb-2017 | E_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | ONIOM; M062X; UFF | - | -983.345688212; Eh | |||
 | 3-Feb-2017 | TS3_gas_ | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; M062X; UFF | - | -983.303119139; Eh | |||
 | 3-Feb-2017 | F_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | ONIOM; M062X; UFF | - | -983.330405137; Eh |
Results 1-9 of 9 (Search time: 0.001 seconds).
Discover
Calculation type
Method
- 9 UFF