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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_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 | /extendedQM H6H_ONIOM_HAT1-C6_extended | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -229.684588; Eh | ||||
23-Jun-2020 | /extendedQM H6H_ONIOM_ES_extended | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -235.2462781; Eh | ||||
2-Nov-2020 | /DGPC CAS_DGPC_RI | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -118.9490188; Eh | ||||
2-Nov-2020 | /DGPC CAS_DGPC_P_H2E | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -4.9178028; Eh | ||||
2-Nov-2020 | /DGPC CAS_DGPC_TS_OH | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -95.5719738; Eh | ||||
2-Nov-2020 | /DGPC CAS_DGPC_TS_H2Z | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -122.8223935; Eh | ||||
2-Nov-2020 | /DGPC CAS_DGPC_RIprim | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -117.1917246; Eh | ||||
2-Nov-2020 | /DHC CAS_DHC_P_OH | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -150.2224194; Eh | ||||
2-Nov-2020 | /DGPC CAS_DPGC_TS_H2E | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -119.932777; Eh |
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