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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
25-Oct-2023 | /HFIPP A2 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06 | CC-PVDZ | -6004.39510014; Eh | ||||
25-Oct-2023 | /HFIPP A3 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06 | CC-PVDZ | -6082.94476101; Eh | ||||
25-Oct-2023 | /HFIPP A4 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06 | CC-PVDZ | -6082.94434623; Eh | ||||
25-Oct-2023 | /HFIPP HFIPP | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06 | CC-PVDZ | -2708.32362056; Eh | ||||
25-Oct-2023 | /HFIPP TSA3A4 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM06 | CC-PVDZ | -6082.92575633; Eh | ||||
6-Apr-2023 | /hia bEt3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -262.60174277; Eh | ||||
6-Apr-2023 | /hia frq_bEt3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVP | -262.60831235; Eh | ||||
6-Apr-2023 | /hia frq_Hbbr3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -7749.01748489; Eh | ||||
6-Apr-2023 | /hia frq_Hbc2f5_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -1752.70681872; Eh | ||||
6-Apr-2023 | /hia frq_Hbc6f5_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -2210.00857526; Eh | ||||
6-Apr-2023 | /hia frq_Hbch33_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -145.34556887; Eh | ||||
6-Apr-2023 | /hia frq_Hbcl3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -1406.50983159; Eh | ||||
6-Apr-2023 | /hia frq_HbEt3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -263.30000440; Eh | ||||
6-Apr-2023 | /hia frq_Hbf3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -325.43676095; Eh | ||||
6-Apr-2023 | /hia frq_Hbh3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -27.35663936; Eh | ||||
6-Apr-2023 | /hia frq_Hbi3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -919.25426153; Eh | ||||
6-Apr-2023 | /hia frq_Hbnc6f53_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -4558.67746448; Eh | ||||
6-Apr-2023 | /hia frq_Hboh3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -253.28768160; Eh | ||||
6-Apr-2023 | /hia frq_HbOTf3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -2911.17784017; Eh | ||||
6-Apr-2023 | /hia frq_Hbph3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -720.77409010; Eh |