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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 16-Apr-2026 | None5 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -2538.88616367; Eh | |||
![]() | 16-Apr-2026 | 051U | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -2485.47337837; Eh | |||
![]() | 16-Apr-2026 | 21U | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -2838.36388784; Eh | |||
![]() | 16-Apr-2026 | 51U | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -2446.18950456; Eh | |||
![]() | 20-Apr-2026 | /Marcus_Theory/SET/Landa_Nuclear PC1-N | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UwB97XD | DEF2SVP | -1869.84473706; Eh | |||
![]() | 20-Apr-2026 | /Marcus_Theory/SET/Landa_Nuclear PC2-N | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UwB97XD | DEF2SVP | -1869.83248201; Eh | |||
![]() | 20-Apr-2026 | /Marcus_Theory/SET/Landa_Solvent PC2_D | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UwB97XD | DEF2SVP | -1870.0721842; Eh | |||
![]() | 20-Apr-2026 | /Marcus_Theory/SET/Landa_Solvent PC2_T | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UwB97XD | DEF2SVP | -1869.8475639; Eh | |||
![]() | 20-Apr-2026 | /Marcus_Theory/SET/Landa_Nuclear C1-N | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RwB97XD | DEF2SVP | -937.471762504; Eh | |||
![]() | 20-Apr-2026 | /Marcus_Theory/SET/Landa_Solvent A2_D | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UwB97XD | DEF2SVP | -937.2826196; 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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