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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/01_R2_DPA/01_My/n_2 _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -692.3372831; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/02_R2_DADPA/03_PDM/n_0 _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -5016.4068906; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/02_R2_DADPA/03_PDM/n_3 _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -5476.731144; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/02_R2_DADPA/03_PDM/n_0 _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -5016.39606; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/02_R2_DADPA/03_PDM/n_3 _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -5476.8683271; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/02_R2_DADPA/02_DPM/n_1 _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -1494.2435725; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/02_R2_DADPA/02_DPM/n_2 _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -1647.7317972; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/02_R2_DADPA/02_DPM/n_1 _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -1494.2507093; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/02_R2_DADPA/01_My/n_1 _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -570.935930228; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/02_R2_DADPA/01_My/n_0 _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -417.423730730; Eh |
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