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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/01_My/3_8_isomer _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -724.4109228; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/04_R2_DADBP/01_My/3_8_isomer _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -724.3955511; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/03_PDM/03_NO2 _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -5546.528169; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/03_PDM/03_NO2 _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -5546.5309432; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/02_DPM/05_MESITYL _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -2159.4663651; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/02_DPM/05_MESITYL _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -2159.4713115; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/01_My/03_NO2 _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -947.5542452; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/01_My/03_NO2 _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -947.5576709; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/01_My/01_NH2 _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -649.4772256; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/02_R2_DADPA/02_DPM/02_NMe2 _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -1761.9265344; Eh |
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- 142 Aromaticity
- 142 Magnetic properties