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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Apr-2023 | /electrochem frq_opt_phosphirene_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3720.22617765; 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 | /electrochem frq_opt_bPh3_re_2_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3980.08728130; Eh | |||
 | 6-Apr-2023 | /electrochem frq_opt_bPh3_re_1_2 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3980.30197918; Eh | |||
 | 6-Apr-2023 | /electrochem frq_opt_bOTf3_re_2_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -6170.43746669; Eh | |||
 | 6-Apr-2023 | /electrochem frq_opt_bOTf3_re_1_2 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -6170.66677183; Eh | |||
 | 6-Apr-2023 | /electrochem frq_opt_bc2f53_re_1_2 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -5012.18590689; Eh | |||
 | 6-Apr-2023 | /electrochem frq_opt_bc2f53_re_2_3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -5011.95541149; Eh | |||
 | 6-Apr-2023 | /electrochem frq_opt_phosphirene_re_2_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3719.85430542; Eh | |||
 | 6-Apr-2023 | /electrochem frq_opt_bPh3_re_-1_2 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3980.54057257; Eh |
Results 31-40 of 171 (Search time: 0.0 seconds).