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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Feb-2026 | /Nb-POV POV_V_2_IV_3 | Duggan, Genevieve; Miro, Pere; Corsi, Sara | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | def2-TZVP; CPCM(Acetonitrile) | -6683.63285797306708; Eh | |||
| 24-Feb-2026 | /Fe-POV POV_V_2_IV_3 | Duggan, Genevieve; Miro, Pere; Corsi, Sara | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | def2-TZVP; CPCM(Acetonitrile) | -8275.17253940517548; Eh | |||
| 24-Feb-2026 | /Nb-POV POV_V_5_IV_0 | Duggan, Genevieve; Miro, Pere; Corsi, Sara | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | def2-TZVP; CPCM(Acetonitrile) | -6682.85478454680560; Eh | |||
| 24-Feb-2026 | /Fe-POV POV_V_0_IV_5 | Duggan, Genevieve; Miro, Pere; Corsi, Sara | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | def2-TZVP; CPCM(Acetonitrile) | -8275.46981587092159; Eh | |||
| 24-Feb-2026 | /Fe-POV POV_V_3_IV_2 | Duggan, Genevieve; Miro, Pere; Corsi, Sara | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | def2-TZVP; CPCM(Acetonitrile) | -8274.98031012755928; Eh | |||
| 24-Feb-2026 | /Fe-POV POV_V_1_IV_4 | Duggan, Genevieve; Miro, Pere; Corsi, Sara | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | def2-TZVP; CPCM(Acetonitrile) | -8275.34891815756055; Eh | |||
| 24-Feb-2026 | /V_V_Monomer/TPSSh def2tzvppd | Duggan, Genevieve; Miro, Pere; Corsi, Sara | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pwCVTZ; aug-cc-pwCVTZ/C; CPCM(Methanol) | -1361.35958666293982; Eh | |||
| 24-Feb-2026 | /V_V_Monomer/TPSSh def2qzvpd | Duggan, Genevieve; Miro, Pere; Corsi, Sara | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pwCVTZ; aug-cc-pwCVTZ/C; CPCM(Methanol) | -1361.35971327579955; Eh | |||
| 24-Feb-2026 | /V_V_Monomer/TPSSh def2tzvpd | Duggan, Genevieve; Miro, Pere; Corsi, Sara | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pwCVTZ; aug-cc-pwCVTZ/C; CPCM(Methanol) | -1361.35964570160968; Eh | |||
| 24-Feb-2026 | /V_V_Monomer/TPSSh def2qzvpp | Duggan, Genevieve; Miro, Pere; Corsi, Sara | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pwCVTZ; aug-cc-pwCVTZ/C; CPCM(Methanol) | -1361.35966766572983; Eh |
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Subject
- 12381 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6643 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3145 Homogeneous catalysis
- 3047 boron
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