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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-May-2026 | /NiII_final/8-OTf NiOTfcoctAdppf_opt | Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | - | -6041.01235896536855; Eh | |||
 | 12-May-2026 | /NiII_final/8-OTf NiOTfcoctBdppf_opt | Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | - | -6041.01482943314113; Eh | |||
 | 12-May-2026 | /NiII_final/8-OTf NiOTfcoctCdppf_opt | Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | - | -6041.01167229795828; Eh | |||
 | 12-May-2026 | /NiII_final/8-OTf NiOTfcoctDdppf_opt | Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | - | -6041.01263943947379; Eh | |||
 | 12-May-2026 | /NiCODdppf NiCODdppf_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 | -5079.38956033969498; Eh | |||
 | 12-May-2026 | /SN_TS/PhOTf Nidppf_SN_PhOTf_opt | Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen | Orca; 6.0.1; RELEASE | Geometry optimization TS | DFT | - | -5959.98243587204342; Eh | |||
 | 12-May-2026 | /NiCODdppf NiCODdppf_opt | Ronson, Thomas; Rice, Scott; Nelson, David; Greaves, Megan; McVeigh, Nicholas; Munday, Rachel; Sproules, Stephen | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | - | -5078.96382042171535; Eh | |||
 | 12-May-2026 | /1_defect TS7 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; EM64L-G16RevC.01 | Single point Minimum | RM06L | DEF2TZVP DEF2SVP GEN | -3946.00228621; Eh | |||
| 12-May-2026 | /1_defect 8 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP DEF2SVP GEN | -3946.00437273; Eh | |||
| 12-May-2026 | /1_defect 7 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP DEF2SVP GEN | -3946.00702179; 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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