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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Jun-2020 | thb-TS2 | Sangita, Kachhap | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -169.9922265; 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_ES | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -263.6769711; Eh | ||||
24-Jun-2020 | thb-Int | Sangita, Kachhap | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -171.8838156; Eh | ||||
24-Jun-2020 | ori-Int | Sangita, Kachhap | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | 81.8990776; Eh | ||||
2-Nov-2020 | /DPC/re-position CAS_DPC_re-position_TS_H1 | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -259.6873073; 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 | ||||
23-Jun-2020 | /extendedQM H6H_ONIOM_HAT1-C7_extended | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -231.3505186; Eh | ||||
23-Jun-2020 | H6H_ONIOM_TS_OH-C6 | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -113.6636483; Eh | ||||
23-Jun-2020 | H6H_ONIOM_HAT1-C6 | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -226.5627083; Eh |
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