Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-May-2024 | /calcs/01_Delta_ST/04_R2_DADBP/01_My/2_7_isomer _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -724.41053; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/03_PDM/03_NO2 _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -5546.53164463; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/02_DPM/03_NO2 _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -1870.87000099; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/02_DPM/03_NO2 _SP_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -1870.8744721; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/01_R2_DPA/02_DPM/03_NO2 _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -1870.8697041; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/02_R2_DADPA/03_PDM/03_NO2 _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -5578.58962882; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/02_R2_DADPA/03_PDM/03_NO2 _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -5578.58353423; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/02_R2_DADPA/02_DPM/05_MESITYL _GO_T_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -2191.55049435; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/02_R2_DADPA/02_DPM/05_MESITYL _GO_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D) | -2191.54416942; Eh | |||
 | 2-May-2024 | /calcs/02_Protected_Couplers/02_R2_DADPA/03_PDM/03_NO2 _SP_S_ | Santiago Piera, Raul | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | UPBE1PBE | 6-311G(D) | -5578.5830032; Eh |
Results 201-210 of 272 (Search time: 0.001 seconds).