Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Apr-2023 | /transeff frq_opt_Br_bOTf3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -8285.04068598; Eh | ||||
6-Apr-2023 | /transeff frq_opt_I_bOTf3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -6008.45206657; 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 | /adducts frq_optTS_boh3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3513.04666068; Eh | ||||
6-Apr-2023 | /transeff frq_opt_F_bPh3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3620.09724183; 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 | /fia frq_bh3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -26.60654548; Eh | ||||
6-Apr-2023 | /hia frq_hydride | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -0.64495021; Eh | ||||
6-Apr-2023 | /adducts frq_optTS_boh3_mo_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum; Single point Minimum | DFT | def2-TZVP | -3502.99572697; -3502.99572682; Eh; 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 |
Results 141-150 of 171 (Search time: 0.0 seconds).
Discover
Subject