Browsing by Author Wojdyła, Zuzanna
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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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19-Feb-2018 | /AsqJ_cluster_models cluster_P-a_OH | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | ||||
19-Feb-2018 | /AsqJ_cluster_models cluster_P-b_OH | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | ||||
19-Feb-2018 | /AsqJ_cluster_models cluster_P_H | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | ||||
19-Feb-2018 | /AsqJ_cluster_models cluster_RI-1a | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | ||||
19-Feb-2018 | /AsqJ_cluster_models cluster_RI-1b | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | ||||
19-Feb-2018 | /AsqJ_cluster_models cluster_S | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | ||||
19-Feb-2018 | /AsqJ_cluster_models cluster_TS-1a | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | ||||
19-Feb-2018 | /AsqJ_cluster_models cluster_TS-1b | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | ||||
19-Feb-2018 | /AsqJ_cluster_models cluster_TS-2a_H | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | ||||
19-Feb-2018 | /AsqJ_cluster_models cluster_TS-2a_OH | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | ||||
19-Feb-2018 | /AsqJ_cluster_models cluster_TS-2b_H | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | ||||
19-Feb-2018 | /AsqJ_cluster_models cluster_TS-2b_OH | Wojdyła, Zuzanna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | - | - | ||||
2-Nov-2020 | /DGPC CAS_DGPC_ES | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -263.6769711; 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_P_H2Z | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -10.236486; Eh | ||||
2-Nov-2020 | /DGPC CAS_DGPC_P_OH | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -100.1907813; 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_RIprim | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -117.1917246; Eh | ||||
2-Nov-2020 | /DGPC CAS_DGPC_TS_H1 | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -259.3638969; 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 |