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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Apr-2023 | /adducts frq_opt_bsh3_w_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -4470.80377328; Eh | |||
 | 6-Apr-2023 | /electrochem frq_opt_re_2_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3260.06379503; 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 | /fia Hbc2f5_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -1752.70346534; Eh | |||
 | 6-Apr-2023 | /fia frq_Fbi3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -1018.60394521; Eh | |||
 | 6-Apr-2023 | /electrochem frq_opt_phosphirene_re_1_2 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3720.05890317; Eh | |||
 | 6-Apr-2023 | /adducts frq_opt_bh3_mo_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3277.05075357; 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_Fbsh3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -1321.57128236; Eh | |||
 | 6-Apr-2023 | /fia Fbch33_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -244.66310757; Eh |
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