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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/03_PDM/n_2 _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -5291.3149563; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/03_PDM/n_1 _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -5137.8336517; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/03_PDM/n_1 _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -5137.8326211; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/01_My/n_1 _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -538.855556485; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/01_My/n_2 _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -692.334458913; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/01_My/n_1 _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -538.8548159; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/01_My/n_1 _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -538.85781; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/01_My/n_3 _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -845.811646669; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/02_R2_DADPA/03_PDM/n_2 _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -5323.3885757; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/01_My/n_3 _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -845.8208754; Eh |
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