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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/02_Protected_Couplers/02_R2_DADPA/02_DPM/05_MESITYL _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -2191.5437138; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/02_R2_DADPA/02_DPM/05_MESITYL _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -2191.55004; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/03_R2_DBP/01_My/3_8_isomer _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -692.3544835; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/03_R2_DBP/01_My/2_7_isomer _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -692.3547271; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/03_R2_DBP/01_My/2_7_isomer _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -692.3497525; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/03_R2_DBP/01_My/2_7_isomer _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -692.3542524; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/03_R2_DBP/01_My/2_7_isomer _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -692.3492032; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/03_PDM/n_2 _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -5291.3076861; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/01_My/n_1 _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -538.858531244; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/02_R2_DADPA/03_PDM/n_3 _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -5476.8683271; Eh |
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