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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_1 _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -1494.2435725; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/02_R2_DADPA/02_DPM/n_0 _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -1340.7470036; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/02_R2_DADPA/02_DPM/n_0 _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -1340.7381446; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/02_R2_DADPA/02_DPM/n_3 _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -1801.21336; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/02_R2_DADPA/01_My/n_0 _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -417.435804884; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/04_R2_DADBP/01_My/4_9_isomer _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -724.4151328; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/04_R2_DADBP/01_My/4_9_isomer _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -724.4106325; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/04_R2_DADBP/01_My/4_9_isomer _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -724.4099789; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/02_R2_DADPA/01_My/n_3 _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -877.898995671; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/02_R2_DADPA/01_My/n_3 _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -877.8941402; Eh |
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