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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Mar-2026 | /HTS AuCl2_CSD_ZAVRIA_02_a | Klaus, Elisabeth; Kleuker, Felix; Thomas, Sophie R; Mu, Manting; Clarke, Cian; Garcia Melchor, Max; Sommer, Timo; Casini, Angela | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31+G(D) 6-31G(D,P) 6-31G(D) GEN | -1844.0601647; Eh | |||
| 25-Mar-2026 | /HTS AuCl2_CSD_ZASDAA_02_b | Klaus, Elisabeth; Kleuker, Felix; Thomas, Sophie R; Mu, Manting; Clarke, Cian; Garcia Melchor, Max; Sommer, Timo; Casini, Angela | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31+G(D) 6-31G(D,P) 6-31G(D) GEN | -1821.9905069; Eh | |||
| 25-Mar-2026 | /HTS AuCl2_CSD_ZABBUD_02_b | Klaus, Elisabeth; Kleuker, Felix; Thomas, Sophie R; Mu, Manting; Clarke, Cian; Garcia Melchor, Max; Sommer, Timo; Casini, Angela | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31+G(D) 6-31G(D,P) 6-31G(D) GEN | -1382.0672132; Eh | |||
 | 7-Jan-2026 | 23-ortho-down | Schmidtke, Inga Lena | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | DEF2SVP DEF2TZVP | -24240.4094315; Eh | |||
 | 7-Jan-2026 | TS45-14 | Schmidtke, Inga Lena | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | DEF2SVP DEF2TZVP | -24240.3835554; Eh | |||
 | 7-Jan-2026 | TS15-16 | Schmidtke, Inga Lena | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | DEF2SVP DEF2TZVP | -24126.0769557; Eh | |||
 | 7-Jan-2026 | Ir(I)-H2 | Schmidtke, Inga Lena | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | DEF2SVP DEF2TZVP | -23968.9384742; Eh | |||
 | 7-Jan-2026 | 14 | Schmidtke, Inga Lena | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | DEF2SVP DEF2TZVP | -24240.3941535; Eh | |||
 | 7-Jan-2026 | Ir(I) | Schmidtke, Inga Lena | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | DEF2SVP DEF2TZVP | -23967.6692897; Eh | |||
 | 7-Jan-2026 | toluene | Schmidtke, Inga Lena | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06 | DEF2SVP DEF2TZVP | -271.4448849; Eh |
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- 12577 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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