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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/01_My/n_0 _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -417.4351665; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/02_R2_DADPA/01_My/n_0 _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -417.4230479; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/04_R2_DADBP/02_DPM/2_7_isomer _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -1647.72875753; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/04_R2_DADBP/01_My/1_6_isomer _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -724.4097329; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/04_R2_DADBP/01_My/1_6_isomer _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -724.405957; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/03_PDM/03_NO2 _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -5546.52889577; 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/03_PDM/01_NH2 _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -5248.46114214; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/03_PDM/01_NH2 _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -5248.47062602; Eh |
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