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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Feb-2023 | PA4-NH2-NO2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -746.1525389; Eh | |||
 | 15-Dec-2021 | TS(2Aendo)-ost | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.71978683; Eh | |||
 | 15-Dec-2021 | TS(3Aendo)-oss | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.738513; Eh | |||
 | 15-Dec-2021 | TS(1Aendo)-oss | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.7208415; Eh | |||
 | 15-Dec-2021 | TS(3Bexo)-oss | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ | -1769.733393; Eh | |||
 | 30-Jan-2022 | opt_c2-bu4nRD_-1_5_inp | Swart, Marcel | ADF; 2019 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 13-Feb-2023 | PA2-OH-NO2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -746.1525389; Eh | |||
 | 13-Feb-2023 | PA2-NH2-NO2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -336.5978934; Eh | |||
 | 13-Feb-2023 | PA2-OH-CHO | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -265.6654988; Eh | |||
 | 13-Feb-2023 | PA2-NH2-CHO | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -245.8392527; Eh |
Results 2561-2570 of 4729 (Search time: 0.002 seconds).
Discover
Subject
Date issued
- 12 2023