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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Jun-2020 | /LackingHydrogenBond H6H_ONIOM_HAT2-C7_noHbond | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -134.3905062; 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_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_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_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_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_HAT2-C6_noHbond | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -130.4006465; 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 | |||
 | 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_P_H_2_noHbond | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -31.6935534; Eh |
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