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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 17-Dec-2025 | /TSdp-Rp-3-2/TSdp-Rp-3-2-opt TSdp_Rp_3_2_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization TS | DFT | def2-SVP | -966.98750281254684; Eh | ||||
| 17-Dec-2025 | /TSbb-Rp3-15/TSbb-Rp3-15-sp TSbb_Rp3_15_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -962.67785071336402; Eh | ||||
| 17-Dec-2025 | /TSbb-Rp3-17/TSbb-Rp3-17-sp TSbb_Rp3_17_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -962.68646646144771; Eh | ||||
| 17-Dec-2025 | /TSbb-Rp2-15/TSbb-Rp2-15-sp TSbb_Rp2_15_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -654.96555005480218; Eh | ||||
| 17-Dec-2025 | /TSdp-Rp-2-1/TSdp-Rp-2-1-sp TSdp_Rp_2_1_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -654.97335832577960; Eh | ||||
| 17-Dec-2025 | /TSbb-Rp3-15/TSbb-Rp3-15-opt TSbb_Rp3_15_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization TS | DFT | def2-SVP | -967.00970924989633; Eh | ||||
| 17-Dec-2025 | /TSbb-Rp2-15/TSbb-Rp2-15-opt TSbb_Rp2_15_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization TS | DFT | def2-SVP | -657.91975739779639; Eh | ||||
| 17-Dec-2025 | /TSbb-Rp3-17/TSbb-Rp3-17-opt TSbb_Rp3_17_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization TS | DFT | def2-SVP | -967.01925156071400; Eh | ||||
| 17-Dec-2025 | /TSdp-Rp-2-1/TSdp-Rp-2-1-opt TSdp_Rp_2_1_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization TS | DFT | def2-SVP | -657.89549946742648; Eh | ||||
| 17-Dec-2025 | /styrene/styrene-sp styrene_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -307.69533466638813; Eh |
Results 2951-2960 of 5927 (Search time: 0.004 seconds).