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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-Rtb4-2-2-2/TSscis-Rtb4-2-2-2-sp TSscis_Rtb4_2_2_2_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -1270.42702233885097; 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 | /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 |
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- 40 Orca
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- 40 Single point