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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/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_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/1_6_isomer _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -724.4097329; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/04_R2_DADBP/01_My/2_7_isomer _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -724.4178265; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/04_R2_DADBP/01_My/2_7_isomer _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -724.4114263; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/02_DPM/02_NMe2 _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -1729.8241674; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/02_DPM/01_NH2 _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -1572.7917124; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/01_My/02_NMe2 _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -806.5002097; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/01_My/01_NH2 _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -649.4768029; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/01_My/02_NMe2 _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -806.4912493; Eh |
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