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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/01_My/04_CN _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -755.2462289; Eh | |||
![]() | 2-May-2024 | /calcs/01_Delta_ST/03_R2_DBP/01_My/4_9_isomer _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -692.3449239; Eh | |||
![]() | 2-May-2024 | /calcs/01_Delta_ST/03_R2_DBP/01_My/4_9_isomer _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -692.3444401; Eh | |||
![]() | 2-May-2024 | /calcs/01_Delta_ST/03_R2_DBP/01_My/1_6_isomer _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -692.3457987; Eh | |||
![]() | 2-May-2024 | /calcs/01_Delta_ST/03_R2_DBP/01_My/4_9_isomer _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -692.3493282; Eh | |||
![]() | 2-May-2024 | /calcs/01_Delta_ST/03_R2_DBP/01_My/1_6_isomer _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -692.3472509; Eh | |||
![]() | 2-May-2024 | /calcs/01_Delta_ST/03_R2_DBP/01_My/4_9_isomer _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -692.3489216; Eh | |||
![]() | 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_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/02_DPM/n_1 _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -1462.17114; Eh |
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- 142 Aromaticity
- 142 Magnetic properties