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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
23-Jun-2020 | H6H_ONIOM_RI-C7 | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -116.6825587; Eh | ||||
23-Jun-2020 | H6H_ONIOM_HAT2-C6 | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -139.4314116; Eh | ||||
23-Jun-2020 | H6H_ONIOM_P_OH-C7 | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -145.9285437; Eh | ||||
2-Nov-2020 | /DPC/re-position CAS_DPC_re-position_S | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -266.3138109; 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_TS_OH | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -109.0498481; 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/re-position CAS_DPC_re-position_TS_H2 | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -103.1793484; Eh | ||||
2-Nov-2020 | /DPC/re-position CAS_DPC_re-position_RI | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -105.706899; 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 |
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