Browsing by Subject Hydrogen transfer
Showing results 21 to 28 of 28
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
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23-Jun-2020 | /LackingHydrogenBond H6H_ONIOM_P_H_2_noHbond | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -31.6935534; Eh | ||||
23-Jun-2020 | /LackingHydrogenBond H6H_ONIOM_P_H_noHbond | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -31.4406945; Eh | ||||
23-Jun-2020 | /LackingHydrogenBond H6H_ONIOM_P_OH-C6_noHbond | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -104.0388672; Eh | ||||
23-Jun-2020 | /LackingHydrogenBond H6H_ONIOM_P_OH-C7_noHbond | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -150.9578847; Eh | ||||
23-Jun-2020 | /LackingHydrogenBond H6H_ONIOM_RI-C6_noHbond | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -125.7553326; Eh | ||||
23-Jun-2020 | /LackingHydrogenBond H6H_ONIOM_RI-C7_noHbond | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -122.5885819; Eh | ||||
23-Jun-2020 | /LackingHydrogenBond H6H_ONIOM_TS_OH-C6_noHbond | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -125.7553326; Eh | ||||
23-Jun-2020 | /LackingHydrogenBond H6H_ONIOM_TS_OH-C7_noHbond | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -122.0856883; Eh |