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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/01_R2_DPA/03_PDM/02_NMe2 _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -5405.49161061; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/03_PDM/02_NMe2 _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -5405.49852575; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/03_PDM/04_CN _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -5322.15565403; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/03_PDM/04_CN _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -5322.15779288; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/03_PDM/02_NMe2 _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -5405.4906845; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/03_PDM/02_NMe2 _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -5405.4977304; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/03_PDM/01_NH2 _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -5248.4593993; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/03_PDM/04_CN _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -5322.1548534; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/03_PDM/04_CN _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -5322.1570338; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/02_R2_DADPA/03_PDM/05_MESITYL _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -5867.20445923; Eh |
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