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 | pmi4 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -372.7276946; Eh | ||||
30-Nov-2022 | c60tpa-acceptor-n | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | DEF2SVP | -787.9946749; Eh | ||||
30-Nov-2022 | c60tpa-donor-n | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | DEF2SVP | -2417.1219945; Eh | ||||
30-Nov-2022 | c60tpa-acceptor-n+1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UCAM-B3LYP | DEF2SVP | -787.9571995; Eh | ||||
30-Nov-2022 | c60znttp | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | DEF2SVP | -7188.1119612; Eh | ||||
13-Feb-2023 | pmi3 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -279.8333518; Eh | ||||
13-Feb-2023 | pmi2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -186.9396467; Eh | ||||
13-Feb-2023 | pda5 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -840.950791; Eh | ||||
13-Feb-2023 | pmi1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -94.0453296; Eh | ||||
19-Oct-2022 | PA6-NH2-NO2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -490.387341; Eh |
Results 321-330 of 469 (Search time: 0.0 seconds).
Discover
Subject
Method
- 345 RHF
- 63 UB3LYP
- 24 RB3LYP
- 14 UM06L
- 12 RCAM-B3LYP
- 8 UCAM-B3LYP
- 3 UHF