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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/02_DPM/n_2 _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -1647.7295953; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/02_DPM/02_NMe2 _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -1729.82105534; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/02_DPM/01_NH2 _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -1572.79792356; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/02_DPM/01_NH2 _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -1572.79283358; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/02_DPM/02_NMe2 _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -1729.8241674; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/02_DPM/01_NH2 _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -1572.7917124; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/02_DPM/01_NH2 _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -1572.7970031; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/02_R2_DADPA/03_PDM/05_MESITYL _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -5867.21117893; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/02_R2_DADPA/03_PDM/05_MESITYL _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -5867.2037648; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/02_R2_DADPA/03_PDM/04_CN _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -5354.2257337; Eh |
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