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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/03_PDM/2_7_isomer _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -5291.33274546; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/03_R2_DBP/03_PDM/2_7_isomer _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -5291.3300003; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/03_R2_DBP/02_DPM/2_7_isomer _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -1615.6654618; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/03_R2_DBP/01_My/2_7_isomer _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -692.3547271; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/03_R2_DBP/01_My/2_7_isomer _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -692.3497525; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/03_R2_DBP/01_My/2_7_isomer _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -692.3492032; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/03_PDM/n_0 _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -4984.3390382; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/03_PDM/n_2 _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -5291.3076861; Eh | |||
 | 5-Mar-2024 | /main/substituted_derivatives Azapentalene_24 | Mayer, Péter | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | 6-311+G(D,P) | -823.683058594; Eh | |||
 | 2-May-2024 | /calcs/01_Delta_ST/01_R2_DPA/02_DPM/n_1 _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -1462.1546436; Eh |
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- 2492 Atomic property
- 2492 Benchmark
- 2492 Dipole
- 2492 Electronic Population
- 2492 QTAIM
- 2492 Quadrupole
- 2492 Reactivity
- 1664 Density functional calculations
- 1523 Homogeneous catalysis
- 968 Water splitting
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