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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Feb-2026 | /Zr-POV POV_V_4_IV_1 | Duggan, Genevieve; Miro, Pere; Corsi, Sara | Orca; 6.0.0; RELEASE | Geometry optimization | DFT | def2-TZVP; CPCM(Acetonitrile) | -6713.09834283197688; Eh | |||
| 24-Feb-2026 | /V_IV_Monomer_TightPNO/B3LYP def2qzvp | 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) | -1361.55783277683668; Eh | |||
| 24-Feb-2026 | /V_IV_Monomer_TightPNO/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) | -1361.55718210662872; Eh | |||
| 24-Feb-2026 | /V_V_Monomer_TightPNO/M06 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) | -1361.36219894480837; Eh | |||
| 24-Feb-2026 | /V_V_Monomer_TightPNO/M06 def2svp | 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) | -1361.36232533107659; Eh | |||
| 24-Feb-2026 | /V_IV_Monomer/TPPSh def2tzvpp | 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) | -1361.55708295193790; Eh | |||
| 24-Feb-2026 | /V_V_Monomer/B3LYP def2qzvppd | 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) | -1361.36054149831534; Eh | |||
| 24-Feb-2026 | /V_IV_Monomer/TPSS 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) | -1361.55474081214425; Eh | |||
| 24-Feb-2026 | /V_IV_Monomer/TPSS def2tzvpp | 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) | -1361.55478724046611; Eh | |||
| 24-Feb-2026 | /V_V_Monomer/PBE def2tzvpp | 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) | -1361.35427399081391; Eh |
Results 397751-397760 of 397850 (Search time: 0.233 seconds).
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Subject
- 12577 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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