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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/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 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) | -1361.55727013273963; Eh | |||
| 24-Feb-2026 | /V_IV_Monomer/M06 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) | -1361.55726450193333; Eh | |||
| 24-Feb-2026 | /V_IV_Monomer/M06 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) | -1361.55677021663791; Eh | |||
| 24-Feb-2026 | /V_IV_Monomer/M06 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) | -1361.55697968309869; Eh | |||
| 24-Feb-2026 | /V_IV_Monomer/M06 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) | -1361.55674155579209; 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 | /V_IV_Monomer/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) | -1361.55404391246566; Eh | |||
| 24-Feb-2026 | /V_IV_Monomer/TPPSh 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) | -1361.55716468754508; Eh | |||
| 24-Feb-2026 | /V_IV_Monomer/TPPSh 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) | -1361.55703458326616; Eh |
Results 383521-383530 of 397199 (Search time: 0.215 seconds).
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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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