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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
13-Sep-2021 | da_c60_R-56 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(2D,2P) | -2481.1828758; Eh | ||||
19-Oct-2022 | PMI5-NH2-NO2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -724.1759941; Eh | ||||
28-Jul-2022 | hexanoic-TS_oxo-gamma-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2828292; Eh | ||||
13-Sep-2021 | methoxyethene-exo-TS | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(2D,2P) | -573.1075954; Eh | ||||
28-Jul-2022 | hexanoic-TS_oxo-delta-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2881913; Eh | ||||
13-Sep-2021 | methoxyethene-exo-R | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(2D,2P) | -573.1392053; Eh | ||||
28-Jul-2022 | KIE_RC_S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -4883.5405296; Eh | ||||
19-Oct-2022 | PMI5-NH2-CHO | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -633.4412739; Eh | ||||
28-Jul-2022 | KIE_RC_S2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -4883.5243857; Eh | ||||
13-Sep-2021 | methoxyethene-endo-p-TS | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311++G(2D,2P) | -573.1072566; Eh |
Results 11-20 of 469 (Search time: 0.001 seconds).
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- 469 Gaussian
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Method
- 345 RHF
- 63 UB3LYP
- 24 RB3LYP
- 14 UM06L
- 12 RCAM-B3LYP
- 8 UCAM-B3LYP
- 3 UHF