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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/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 _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 _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/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/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/3_8_isomer _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -692.3511187; Eh | ||||
2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/01_My/n_1 _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -538.8548159; Eh | ||||
2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/01_My/n_2 _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -692.3372831; Eh | ||||
2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/01_My/n_2 _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -692.3337011; Eh |
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Subject
- 2491 Atomic property
- 2491 Benchmark
- 2491 Dipole
- 2491 Electronic Population
- 2491 QTAIM
- 2491 Quadrupole
- 2491 Reactivity
- 390 Density functional calculations
- 273 Circular dichroism
- 273 De novo Protein Design
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