Browsing by Author Ser, Cher Tian
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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-Rsb1-2/TSprop-Rsb1-2-opt TSprop_Rsb1_2_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization TS | DFT | def2-SVP | -1586.40226595764034; 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-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 | |||
 | 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-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-SCF3-2/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 | /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-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-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-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-opt TSscis_Rtb4_1_3_1_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization TS | DFT | def2-SVP | -1276.11017094361387; 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-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-Rtb4-2-1-3/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-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 | /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 | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-00-murxt unlig-pdoh2-00-murxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1680.38630677; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-00-murxt unlig-pdoh2-00-murxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1678.23744058; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-00-murxt/unlig-pdoh2-00-murxt-opt unlig-pdoh2-00-murxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1680.38630677; Eh |