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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/PBE0 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) | -1361.55866731095693; 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/PBE0 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) | -1361.55857482480087; Eh | |||
| 24-Feb-2026 | /V_IV_Monomer/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) | -1361.55827346680576; Eh | |||
| 24-Feb-2026 | /V_IV_Monomer/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) | -1361.55634226884376; Eh | |||
| 26-Feb-2026 | RUFO-I4 | Kirk, Alicia | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | - | DUMMY | -4483.54449005; Eh | |||
| 26-Feb-2026 | RUFO-TS10 | Kirk, Alicia | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | - | DUMMY | -4483.55033105; Eh | |||
| 26-Feb-2026 | RUFO-P5 | Kirk, Alicia | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | - | DUMMY | -4483.58949390; Eh | |||
| 26-Feb-2026 | RUFO-TS3 | Kirk, Alicia | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | - | DUMMY | -4483.57891839; Eh | |||
| 26-Feb-2026 | RUFO-TS8 | Kirk, Alicia | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | - | DUMMY | -4483.56491657; Eh |
Results 383571-383580 of 397199 (Search time: 0.249 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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