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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 20-Apr-2026 | /Marcus_Theory/SET/Landa_Nuclear C2-N | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RwB97XD | DEF2SVP | -937.462969752; Eh | |||
![]() | 20-Apr-2026 | /Marcus_Theory/EnT/Landa_P Z3_T | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RwB97XD; UwB97XD | DEF2SVP | -540.011753; Eh | |||
![]() | 20-Apr-2026 | /Marcus_Theory/EnT/Landa_P BP3_S | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UwB97XD | DEF2SVP | -576.011412; Eh | |||
![]() | 20-Apr-2026 | /Marcus_Theory/EnT/Landa_R Z2_S | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UwB97XD | DEF2SVP | -540.036162; Eh | |||
![]() | 20-Apr-2026 | /Marcus_Theory/EnT BP_S | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -576.030193821; Eh | |||
![]() | 20-Apr-2026 | /Marcus_Theory/EnT BP_T | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP | -575.919411289; Eh | |||
![]() | 20-Apr-2026 | /Marcus_Theory/EnT Z_T | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP | -540.070776517; Eh | |||
![]() | 20-Apr-2026 | /Marcus_Theory/EnT Z | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -540.137886355; Eh | |||
![]() | 20-Apr-2026 | /L2/PTM/eclipsed Singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVP | -7208.17928070; Eh | |||
![]() | 20-Apr-2026 | /L8/TOT Singlet | Jutglar Lozano, Kílian | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVP | -3410.86473963; 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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