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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Feb-2026 | /V_IV_Monomer_TightPNO/B3LYP 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) | -1361.55762707657914; Eh | |||
| 24-Feb-2026 | /V_IV_Monomer_TightPNO/PBE0 def2tzvp | 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) | -1361.55827346772503; Eh | |||
| 24-Feb-2026 | /V_V_Monomer_TightPNO/PBE0 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) | -1361.36360290574567; Eh | |||
| 24-Feb-2026 | /V_V_Monomer_TightPNO/PBE 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) | -1361.35403513446636; Eh | |||
| 24-Feb-2026 | /V_IV_Monomer/B3LYP 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) | -1361.55762707105032; Eh | |||
| 24-Feb-2026 | /V_IV_Monomer/PBE0 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) | -1361.55842453741479; Eh | |||
| 24-Feb-2026 | /V_IV_Monomer/M06 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) | -1361.55708853089936; Eh | |||
| 24-Feb-2026 | /V_IV_Monomer/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) | -1361.55467622858487; Eh | |||
| 24-Feb-2026 | /Hf-POV POV_V_4_IV_1 | Duggan, Genevieve; Miro, Pere; Corsi, Sara | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | def2-TZVP; CPCM(Acetonitrile) | -6714.07286298982490; Eh | |||
| 24-Feb-2026 | /V_IV_Monomer_TightPNO/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) | -1361.55719950771527; Eh |
Results 397761-397770 of 397850 (Search time: 0.235 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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