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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Nov-2022 | c59npc-acceptor-n+1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UCAM-B3LYP | DEF2SVP | -2300.626372; Eh | ||||
30-Nov-2022 | c60az-donor-n | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | DEF2SVP | -699.4011076; Eh | ||||
30-Nov-2022 | c60znttp-acceptor-n+1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UCAM-B3LYP | DEF2SVP | -2283.3935925; Eh | ||||
30-Nov-2022 | c59pc | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | DEF2SVP | -6176.232627; Eh | ||||
30-Nov-2022 | c60znttp-donor-n | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | DEF2SVP | -4907.2569726; Eh | ||||
30-Nov-2022 | c60az-acceptor-n+1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UCAM-B3LYP | DEF2SVP | -2456.4566153; Eh | ||||
30-Nov-2022 | c60az | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RCAM-B3LYP | DEF2SVP | -3154.5788367; Eh | ||||
13-Feb-2023 | h2co | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -113.883149; Eh | ||||
13-Feb-2023 | h7 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -7.5905787; Eh | ||||
13-Feb-2023 | co2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -187.657814; Eh |
Results 411-420 of 459 (Search time: 0.001 seconds).
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- 459 Gaussian
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- 345 RHF
- 61 UB3LYP
- 24 RB3LYP
- 12 RCAM-B3LYP
- 8 UCAM-B3LYP
- 6 UM06L
- 3 UHF