Browsing by Subject Aromaticity
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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/02_DPM/n_1 _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -1462.1655197; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/02_DPM/n_1 _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -1462.1546436; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/02_DPM/n_1 _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -1462.1655197; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/02_DPM/n_1 _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -1462.17114; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/02_DPM/n_2 _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -1615.6489203; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/02_DPM/n_2 _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -1615.6405482; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/02_DPM/n_2 _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -1615.6496215; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/02_DPM/n_2 _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -1615.6478359; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/02_DPM/n_3 _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -1769.1300668; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/02_DPM/n_3 _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -1769.1258268; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/02_DPM/n_3 _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -1769.1340458; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/02_DPM/n_3 _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -1769.1258268; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/03_PDM/n_0 _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -4984.3390382; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/03_PDM/n_0 _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -4984.2802371; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/03_PDM/n_0 _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -4984.3390382; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/03_PDM/n_0 _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -4984.3473186; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/03_PDM/n_1 _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -5137.8326853; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/03_PDM/n_1 _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -5137.8250594; 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 |