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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Oct-2025 | TS3B_PMDETA_arm_out2_Na_TMP_H_1a | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1889.71645981; Eh | |||
 | 21-Oct-2025 | TS3A_PMDETA_arm_out1_Na_TMP_H_1a | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1889.71528058; Eh | |||
 | 21-Oct-2025 | TS2Me_PMDETA_Na_toluene_SiMe3_Cl | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1823.55506363; Eh | |||
 | 21-Oct-2025 | TS4A_PMDETA_Na_1a_SiEt3_Cl | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -2468.01373825; Eh | |||
 | 21-Oct-2025 | TS3C_PMDETA_Na_TMP_far_H_1a | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1889.70169209; Eh | |||
 | 21-Oct-2025 | I9Me_homodimer_PMDETA_Na_1a_SiEt3Cl | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -3830.81497455; Eh | |||
 | 21-Oct-2025 | TS4Me_homodimer_PMDETA_Na_1a_SiEt3_Cl | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -3830.80603887; Eh | |||
 | 21-Oct-2025 | I9_dimer_PMDETA_Na_1a_SiEt3Cl | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -3948.72613079; Eh | |||
 | 21-Oct-2025 | TS4_dimer_PMDETA_Na_1a_SiEt3_Cl | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -3948.71174449; Eh | |||
 | 21-Oct-2025 | I8_dimer_PMDETA_Na_1a | McGinley, Ana | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -2961.34630125; 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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