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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/TPPSh 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) | -1361.55693675998555; 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_IV_Monomer/TPPSh 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) | -1361.55688273660689; Eh | |||
| 24-Feb-2026 | /V_IV_Monomer/TPPSh 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) | -1361.55618800228763; Eh | |||
| 24-Feb-2026 | /Nb-POV POV_Nb_IV_1_IV_5 | Duggan, Genevieve; Miro, Pere; Corsi, Sara | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | def2-TZVP; CPCM(Acetonitrile) | -6684.10620588994152; Eh | |||
| 24-Feb-2026 | /Nb-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) | -6684.03475956203056; Eh | |||
| 24-Feb-2026 | /Nb-POV POV_V_1_IV_4 | Duggan, Genevieve; Miro, Pere; Corsi, Sara | Orca; 6.0.0; RELEASE | Geometry optimization | DFT | def2-TZVP; CPCM(Acetonitrile) | -6683.84572534907693; Eh | |||
| 24-Feb-2026 | /V_IV_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) | -1361.55784950336829; Eh | |||
| 24-Feb-2026 | /V_IV_Monomer/B3LYP 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) | -1361.55781940054612; Eh | |||
| 24-Feb-2026 | /V_IV_Monomer/B3LYP 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) | -1361.55783464853357; Eh |
Results 383531-383540 of 397199 (Search time: 0.231 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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