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 | /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 | |||
 | 17-Dec-2025 | /Rtb3-2/Rtb3-2-sp Rtb3_2_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -962.75534000436801; Eh | |||
 | 17-Dec-2025 | /Rtb2-1/Rtb2-1-sp Rtb2_1_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -655.03823010005385; Eh | |||
 | 17-Dec-2025 | /Rtb3-2/Rtb3-2-opt Rtb3_2_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -967.05553365064782; Eh | |||
 | 17-Dec-2025 | /Rsb3/Rsb3-sp Rsb3_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -923.71140204945141; Eh | |||
 | 17-Dec-2025 | /Rtb3-1/Rtb3-1-opt Rtb3_1_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -967.05832182053302; Eh | |||
 | 17-Dec-2025 | /Rtb2-1/Rtb2-1-opt Rtb2_1_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -657.96843106665199; Eh |
Results 5891-5900 of 5927 (Search time: 0.004 seconds).