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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Oct-2025 | TS1B_PMDETA_arm_out2_Na_TMP_H_toluene | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1363.17263871; Eh | |||
 | 21-Oct-2025 | TS1A_PMDETA_arm_out1_Na_TMP_H_toluene | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D) GEN | -1363.16711309; Eh | |||
 | 21-Oct-2025 | I3_heterotrimer_2PMDETA_3Na_1toluene_2TMP | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -2616.63725953; Eh | |||
 | 21-Oct-2025 | I3_homodimer_PMDETA_Na_toluene | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1908.21371525; Eh | |||
 | 21-Oct-2025 | I2_PMDETA_Na_toluene_TMPH | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1363.19100457; Eh | |||
 | 21-Oct-2025 | I1_PMDETA_Na_TMP_Htoluene | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1363.19605255; Eh | |||
 | 21-Oct-2025 | TS1_PMDETA_Na_TMP_H_toluene | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1363.17600942; Eh | |||
 | 21-Oct-2025 | I5_homodimer_PMDETA_Na_Cl_toluene_SiEt3 | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D) GEN | -2895.66336541; Eh | |||
 | 21-Oct-2025 | I4_homodimer_PMDETA_Na_toluene_SiEt3Cl | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D) GEN | -2895.60782868; Eh | |||
 | 21-Oct-2025 | TS2_homodimer_PMDETA_Na_toluene_SiEt3_Cl | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D) GEN | -2895.60565205; 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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