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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/05_MESITYL _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -1268.2354756; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/02_R2_DADPA/01_My/03_NO2 _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -979.6114356; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/02_R2_DADPA/01_My/05_MESITYL _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -1268.2286523; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/02_R2_DADPA/01_My/01_NH2 _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -681.578783125; Eh | |||
 | 2-May-2024 | /calcs/03_NICS/01_ring_centers/04_My2_DADBP/01_precursors/2_7_isomer _css_go_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | 6-311G(D) | -954.142663436; Eh | |||
 | 2-May-2024 | /calcs/03_NICS/01_ring_centers/02_My2_DADPA/01_precursors/n_2 _css_go_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | 6-311G(D) | -647.123247961; Eh | |||
 | 2-May-2024 | /calcs/03_NICS/01_ring_centers/03_My2_DBP/01_precursors/2_7_isomer _css_go_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | 6-311G(D) | -922.082370320; Eh | |||
 | 2-May-2024 | /calcs/03_NICS/01_ring_centers/02_My2_DADPA/01_precursors/n_3 _css_go_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | 6-311G(D) | -800.611006539; Eh | |||
 | 2-May-2024 | /calcs/03_NICS/01_ring_centers/02_My2_DADPA/01_precursors/n_1 _css_go_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | 6-311G(D) | -493.619589859; Eh | |||
 | 2-May-2024 | /calcs/03_NICS/01_ring_centers/02_My2_DADPA/01_precursors/n_0 _css_go_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | 6-311G(D) | -340.108125747; Eh |
Results 241-250 of 272 (Search time: 0.001 seconds).