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Collection hits:
| Collection Name |
|---|
| Photochemical_post-functionalization_of_polystyrene |
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Aug-2025 | ea_20250717_8672w_BH6P_PH3_BH3 | Andrew, Wang | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -369.17112073201764; Eh | |||
 | 7-Aug-2025 | ea_20250717_6xz32_BH6N_NH3_BH3 | Andrew, Wang | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -83.09161132627014; Eh | |||
 | 7-Aug-2025 | ea_20250717_6obk1_NH3 | Andrew, Wang | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -56.47304535618169; Eh | |||
 | 17-Dec-2025 | /TSscis-Rtb4-2-1-3/TSscis-Rtb4-2-1-3-sp TSscis_Rtb4_2_1_3_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -1270.42180455316247; Eh | |||
 | 17-Dec-2025 | /TSscis-Rtb3-1-2-1/TSscis-Rtb3-1-2-1-sp TSscis_Rtb3_1_2_1_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -962.71981640232252; Eh | |||
 | 17-Dec-2025 | /TSscis-Rtb4-1-3-1/TSscis-Rtb4-1-3-1-sp TSscis_Rtb4_1_3_1_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -1270.42144774340522; Eh | |||
 | 17-Dec-2025 | /TSscis-Rtb2-1-1-1/TSscis-Rtb2-1-1-1-sp TSscis_Rtb2_1_1_1_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -655.00236562842952; Eh | |||
 | 17-Dec-2025 | /TSscis-Rtb4-2-1-3/TSscis-Rtb4-2-1-3-opt TSscis_Rtb4_2_1_3_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization TS | DFT | def2-SVP | -1276.10845760424104; Eh | |||
 | 17-Dec-2025 | /TSscis-Rtb4-1-3-1/TSscis-Rtb4-1-3-1-opt TSscis_Rtb4_1_3_1_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization TS | DFT | def2-SVP | -1276.11017094361387; Eh |
Results 2921-2930 of 5927 (Search time: 0.006 seconds).