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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/03_NICS/01_ring_centers/03_My2_DBP/01_precursors/3_8_isomer _css_go_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | 6-311G(D) | -922.070863205; Eh | |||
 | 2-May-2024 | /calcs/03_NICS/01_ring_centers/03_My2_DBP/01_precursors/1_6_isomer _css_go_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | 6-311G(D) | -615.090863297; 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/04_My2_DADBP/01_precursors/3_8_isomer _css_go_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | 6-311G(D) | -954.130692752; Eh | |||
 | 2-May-2024 | /calcs/03_NICS/01_ring_centers/04_My2_DADBP/01_precursors/1_6_isomer _css_go_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | 6-311G(D) | -647.148690412; 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/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/01_My2_DPA/01_precursors/n_3 _css_go_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | 6-311G(D) | -768.539251213; Eh | |||
 | 2-May-2024 | /calcs/03_NICS/01_ring_centers/01_My2_DPA/01_precursors/n_2 _css_go_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | 6-311G(D) | -615.054545264; Eh |
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