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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
 | 17-Dec-2025 | /SCF3H/SCF3H-opt SCF3H_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -735.58050465887163; Eh | |||
 | 17-Dec-2025 | /SCF3/SCF3-sp SCF3_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -733.84964328783781; Eh | |||
 | 17-Dec-2025 | /SCF3/SCF3-opt SCF3_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -734.93353644003605; Eh | |||
 | 17-Dec-2025 | /Rtb3-1/Rtb3-1-sp Rtb3_1_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -962.74919593424784; Eh |
Results 2961-2970 of 5927 (Search time: 0.002 seconds).