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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-May-2024 | /calcs/01_Delta_ST/04_R2_DADBP/02_DPM/2_7_isomer _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -1647.72464032; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/04_R2_DADBP/02_DPM/2_7_isomer _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -1647.7239262; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/04_R2_DADBP/02_DPM/2_7_isomer _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -1647.728159; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/03_PDM/05_MESITYL _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -5835.13636267; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/03_PDM/05_MESITYL _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -5835.13621343; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/03_PDM/05_MESITYL _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -5835.1353997; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/03_PDM/05_MESITYL _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -5835.1352716; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/04_R2_DADBP/01_My/2_7_isomer _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -724.4178265; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/04_R2_DADBP/01_My/2_7_isomer _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -724.4186006; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/04_R2_DADBP/01_My/2_7_isomer _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -724.4114263; Eh |
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