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. |
---|---|---|---|---|---|---|---|---|---|---|---|
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_DPGC_TS_H2E | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -119.932777; Eh | ||||
2-Nov-2020 | /DHC CAD_DHC_TS_H2 | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -168.2161787; Eh | ||||
2-Nov-2020 | /DHC CAS_DHC_P_H | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -30.0396036; 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 | /DHC CAS_DHC_RI | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -164.7514637; Eh | ||||
2-Nov-2020 | /DHC CAS_DHC_RI_inv | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -167.2797539; Eh | ||||
2-Nov-2020 | /DHC CAS_DHC_S | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -268.1366529; Eh | ||||
2-Nov-2020 | /DHC CAS_DHC_TS_H1 | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -264.2096752; Eh | ||||
2-Nov-2020 | /DHC CAS_DHC_TS_inv | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -163.8269134; Eh | ||||
2-Nov-2020 | /DHC CAS_DHC_TS_OH | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -161.0163594; Eh | ||||
2-Nov-2020 | /DPC/direct CAS_DPC_direct_ES | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -267.1498079; Eh | ||||
2-Nov-2020 | /DPC/direct CAS_DPC_direct_P_H2 | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | 41.8972671; Eh | ||||
2-Nov-2020 | /DPC/direct CAS_DPC_direct_P_OH | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -81.2517094; Eh | ||||
2-Nov-2020 | /DPC/direct CAS_DPC_direct_RI | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -104.081052; Eh | ||||
2-Nov-2020 | /DPC/direct CAS_DPC_direct_TS_H1 | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -261.0210478; Eh | ||||
2-Nov-2020 | /DPC/direct CAS_DPC_direct_TS_H2 | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -102.0284163; Eh | ||||
2-Nov-2020 | /DPC/direct CAS_DPC_direct_TS_OH | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -102.3620835; Eh | ||||
2-Nov-2020 | /DPC/re-position CAS_DPC_re-position_P_H2 | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | 32.3102884; Eh | ||||
2-Nov-2020 | /DPC/re-position CAS_DPC_re-position_P_OH | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -113.8205678; Eh |