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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-May-2026 | /1_defect 3 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP DEF2SVP GEN | -3389.67818293; Eh | |||
| 12-May-2026 | /1_defect 5 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP DEF2SVP GEN | -3313.29696924; Eh | |||
| 12-May-2026 | /1_defect 6 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP DEF2SVP GEN | -3313.24146232; Eh | |||
| 12-May-2026 | /1_defect 2 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP DEF2SVP GEN | -3389.70422171; Eh | |||
| 12-May-2026 | /1_defect 1 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP DEF2SVP GEN | -3119.57887178; Eh | |||
| 12-May-2026 | /1_defect 4 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; EM64L-G16RevC.01 | Single point Minimum | RM06L | DEF2TZVP DEF2SVP GEN | -3044.33320331; Eh | |||
 | 12-May-2026 | /SN_TS/2-PyOTf Nidppf_SN_2PyOTf_A1_sp | Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen | Orca; 6.1.0; RELEASE | Single point | DFT | ma-def2-qzvp | -5976.70213738541315; Eh | |||
 | 12-May-2026 | /SN_TS/2-PyOTf Nidppf_SN_2PyOTf_A6_sp | Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen | Orca; 6.1.0; RELEASE | Single point | DFT | ma-def2-qzvp | -5976.68327116869932; Eh | |||
 | 12-May-2026 | /SN_TS/2-PyOTf Nidppf_SN_2PyOTf_B1_sp | Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen | Orca; 6.1.0; RELEASE | Single point | DFT | ma-def2-qzvp | -5976.69756194446745; Eh | |||
| 12-May-2026 | /2_defect 3 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP DEF2SVP GEN | -3352.79162862; Eh |
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Subject
- 12381 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6620 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3145 Homogeneous catalysis
- 3047 boron
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