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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
25-Oct-2023 | /PathA C2H2 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06 | CC-PVDZ | -77.2660200356; Eh | ||||
25-Oct-2023 | /PathA CO | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06 | CC-PVDZ | -113.260466282; Eh | ||||
25-Oct-2023 | /CF3PYP TSA3A4 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM06 | CC-PVDZ | -6480.21050897; Eh | ||||
25-Oct-2023 | /CF3PYP A4 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06 | CC-PVDZ | -6480.22453184; Eh | ||||
25-Oct-2023 | /CF3PYP A3 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06 | CC-PVDZ | -6480.23237845; Eh | ||||
25-Oct-2023 | /CF3PYP A2 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06 | CC-PVDZ | -6401.68396609; Eh | ||||
25-Oct-2023 | /CF3PYP A1 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06 | CC-PVDZ | -6514.99428794; Eh | ||||
25-Oct-2023 | /PathB TSB6B7 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM06 | CC-PVDZ | -3714.47295750; Eh | ||||
25-Oct-2023 | /PathB B7 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06 | CC-PVDZ | -3714.47513545; Eh | ||||
25-Oct-2023 | /PathB B5 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06 | CC-PVDZ | -3487.88329336; Eh |
Results 21-30 of 44 (Search time: 0.0 seconds).