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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Feb-2026 | O_SDA_Rotated | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2SVP | -716.3102896; Eh | |||
 | 18-Feb-2026 | amideH | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -169.783708425; Eh | |||
 | 18-Feb-2026 | aniline+ | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -287.888006005; Eh | |||
 | 18-Feb-2026 | Se_5 | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -2556.00565548; Eh | |||
 | 18-Feb-2026 | O_5 | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -229.867176913; Eh | |||
 | 18-Feb-2026 | SIA_SO2_Morpholine | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -1495.90503392; Eh | |||
 | 18-Feb-2026 | SIA_O_Exo_OH | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -811.403157045; Eh | |||
 | 18-Feb-2026 | S_SDA_Hydr_Flat | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2SVP | -1040.4214722; Eh | |||
 | 18-Feb-2026 | SIA_C_Se | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -2627.35583274; Eh | |||
 | 18-Feb-2026 | SIA_NH_Hydr | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2SVP | -717.4849287; Eh |
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Subject
- 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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