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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
 | 17-Dec-2025 | /Rtb4-2/Rtb4-2-sp Rtb4_2_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -1270.46549420526253; Eh | |||
 | 17-Dec-2025 | /Rtb4-1/Rtb4-1-sp Rtb4_1_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -1270.46169254033612; Eh | |||
 | 17-Dec-2025 | /SCF3H/SCF3H-sp SCF3H_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -734.46011166640471; Eh | |||
 | 17-Dec-2025 | /Rtb4-1/Rtb4-1-opt Rtb4_1_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -1276.15832092042115; Eh | |||
 | 17-Dec-2025 | /styrene/styrene-opt styrene_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -309.05343083147091; Eh | |||
 | 17-Dec-2025 | /Rtb4-2/Rtb4-2-opt Rtb4_2_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -1276.14535819525372; Eh |
Results 5881-5890 of 5927 (Search time: 0.008 seconds).