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. |
---|---|---|---|---|---|---|---|---|---|---|---|
19-Oct-2022 | c4h9cooh | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -344.9633966; Eh | ||||
19-Oct-2022 | c3h8 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -118.2756736; Eh | ||||
19-Oct-2022 | pa6 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -462.529887; Eh | ||||
19-Oct-2022 | pa1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -78.0433217; Eh | ||||
19-Oct-2022 | hno3 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -279.4916097; Eh | ||||
13-Feb-2023 | pa2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -78.0433217; Eh | ||||
19-Oct-2022 | PMI5-OH-NO2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -743.990664; Eh | ||||
19-Oct-2022 | c5h12 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -196.3529393; Eh | ||||
19-Oct-2022 | pa5 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -385.6324154; Eh | ||||
19-Oct-2022 | o2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UHF | AUG-CC-PVDZ | -149.6422784; Eh |
Results 401-410 of 469 (Search time: 0.001 seconds).
Discover
Subject
Method
- 345 RHF
- 63 UB3LYP
- 24 RB3LYP
- 14 UM06L
- 12 RCAM-B3LYP
- 8 UCAM-B3LYP
- 3 UHF