Browsing by Title
Showing results 634 to 653 of 4791
< previous
next >
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Jan-2020 | c3_opt | Swart, Marcel | ADF; 2017 | Single point Quild | DFT | TZ2P | - | ||||
18-Oct-2022 | c3h8 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -118.2756736; Eh | ||||
19-Oct-2022 | c3h8 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -118.2756736; Eh | ||||
13-Feb-2023 | c3h8 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -118.2756736; Eh | ||||
18-Oct-2022 | c4h10 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -157.3143395; Eh | ||||
19-Oct-2022 | c4h10 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -157.3143395; Eh | ||||
13-Feb-2023 | c4h10 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -157.3143395; Eh | ||||
13-Feb-2023 | c4h10+cho | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -270.0531662; Eh | ||||
13-Feb-2023 | c4h10+conh2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -325.1260728; Eh | ||||
13-Feb-2023 | c4h10+cooh | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -344.9633966; Eh | ||||
13-Feb-2023 | c4h10+nh2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -212.3488193; Eh | ||||
13-Feb-2023 | c4h10+oh | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -232.1818902; Eh | ||||
19-Oct-2022 | c4h8 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -156.1236944; Eh | ||||
18-Oct-2022 | c4h9cho | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -270.0531662; Eh | ||||
19-Oct-2022 | c4h9cho | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -270.0531662; Eh | ||||
18-Oct-2022 | c4h9cohn2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -325.1260728; Eh | ||||
19-Oct-2022 | c4h9conh2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -325.1260728; Eh | ||||
18-Oct-2022 | c4h9cooh | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -344.9633966; Eh | ||||
19-Oct-2022 | c4h9cooh | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -344.9633966; Eh | ||||
18-Oct-2022 | c4h9nh2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -212.3488193; Eh |