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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/02_R2_DADPA/03_PDM/n_3 _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -5476.8728691; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/02_R2_DADPA/02_DPM/n_2 _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -1647.7044805; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/02_R2_DADPA/02_DPM/n_2 _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -1647.7317972; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/04_R2_DADBP/03_PDM/2_7_isomer _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -5323.39323282; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/04_R2_DADBP/03_PDM/2_7_isomer _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -5323.38828098; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/04_R2_DADBP/03_PDM/2_7_isomer _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -5323.3924977; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/04_R2_DADBP/03_PDM/2_7_isomer _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -5323.3873675; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/02_R2_DADPA/01_My/n_3 _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -877.894885652; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/02_R2_DADPA/01_My/n_3 _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -877.8981945; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/02_DPM/03_NO2 _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -1870.87475230; Eh |
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