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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 17-Dec-2025 | /TSscis-Rtb3-1-2-1/TSscis-Rtb3-1-2-1-opt TSscis_Rtb3_1_2_1_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization TS | DFT | def2-SVP | -967.01777721254848; Eh | ||||
| 17-Dec-2025 | /TSscis-Rtb2-1-1-1/TSscis-Rtb2-1-1-1-opt TSscis_Rtb2_1_1_1_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization TS | DFT | def2-SVP | -657.92520582433121; Eh | ||||
| 17-Dec-2025 | /TSscis-Rtb4-2-2-2/TSscis-Rtb4-2-2-2-opt TSscis_Rtb4_2_2_2_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization TS | DFT | def2-SVP | -1276.10742413590583; Eh | ||||
| 17-Dec-2025 | /TSprop-SCF3-1/TSprop-SCF3-1-sp TSprop_SCF3_1_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -2004.88080610711859; Eh | ||||
| 17-Dec-2025 | /TSprop-SCF3-2/TSprop-SCF3-2-sp TSprop_SCF3_2_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -2004.86963411181841; Eh | ||||
| 17-Dec-2025 | /TSprop-Rsb1-2/TSprop-Rsb1-2-sp TSprop_Rsb1_2_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -1579.26599967498532; Eh | ||||
| 17-Dec-2025 | /TSprop-Rsb1-1/TSprop-Rsb1-1-sp TSprop_Rsb1_1_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -1579.28464296819948; Eh | ||||
| 17-Dec-2025 | /TSprop-Rp1-2/TSprop-Rp1-2-sp TSprop_Rp1_2_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -1618.30621402317865; Eh | ||||
| 17-Dec-2025 | /TSprop-SCF3-2/TSprop-SCF3-2-opt TSprop_SCF3_2_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization TS | DFT | def2-SVP | -2011.72343423282427; Eh | ||||
| 17-Dec-2025 | /TSprop-SCF3-1/TSprop-SCF3-1-opt TSprop_SCF3_1_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization TS | DFT | def2-SVP | -2011.72963751046518; Eh |
Results 2931-2940 of 5927 (Search time: 0.005 seconds).