Browsing by Subject Lewis acids
Showing results 140 to 159 of 206
< previous
next >
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Apr-2023 | /fia frq_Fbsh3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -1321.57128236; Eh | ||||
6-Apr-2023 | /fia frq_sime3_1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -409.13799069; Eh | ||||
6-Apr-2023 | /fia frq_sime3F_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -509.30932841; Eh | ||||
6-Apr-2023 | /fia Hbc2f5_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -1752.70346534; Eh | ||||
6-Apr-2023 | /fia sime3_1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -409.10802482; Eh | ||||
6-Apr-2023 | /fia sime3F_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -509.30903155; Eh | ||||
10-Apr-2024 | frq_explsolv_alc6f5 | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point Minimum | DFT | def2-TZVP | -2698.54342531; Eh | ||||
10-Apr-2024 | frq_expsolv_bc6f5 | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point Minimum | DFT | def2-TZVP | -2480.90746196; Eh | ||||
10-Apr-2024 | frq_w | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point Minimum | DFT | def2-TZVP | -2443.43902381; 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 |