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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Oct-2025 | I5Me_PMDETA_Na_Cl_toluene_SiMe3 | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1823.56050265; Eh | |||
 | 21-Oct-2025 | I5_PMDETA_Na_Cl_toluene_SiEt3 | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1941.47289175; Eh | |||
 | 21-Oct-2025 | I4_PMDETA_Na_toluene_SiEt3Cl | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1941.47318047; Eh | |||
 | 21-Oct-2025 | I3_heterodimer_PMDETA_Na_toluene_TMP | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -2045.82861937; Eh | |||
 | 21-Oct-2025 | TS2_PMDETA_Na_toluene_SiEt3_Cl | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1941.46531427; Eh | |||
 | 21-Oct-2025 | I3_PMDETA_Na_toluene | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -954.089769550; Eh | |||
 | 21-Oct-2025 | TS4B_PMDETA_Na_1a_SiEt3_Cl_same_side | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -2468.00902765; Eh | |||
 | 21-Oct-2025 | TS4C_PMDETA_Na_1a_SiEt3_Cl_not_SN2 | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D) GEN | -2467.99343693; Eh | |||
 | 21-Oct-2025 | TS4D_PMDETA_arm_out_Na_1a_SiEt3_Cl | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D) GEN | -2467.99214125; Eh | |||
 | 21-Oct-2025 | I4Me_PMDETA_Na_toluene_SiMe3Cl | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1823.56362934; Eh |
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- 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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