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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 13-Apr-2026 | /Surfaces_H/Flat/025ML flat_025ML_opt | Floriano Costa, Gabriel; Barroso-Martinez, Jaxiry; Fenoll Silvestre, Didac Armand; Escudero-Escribano, María; Garcia Melchor, Max | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -56.86396703; eV | |||
![]() | 13-Apr-2026 | /Surfaces_H/Flat/1ML flat_1ML_opt | Floriano Costa, Gabriel; Barroso-Martinez, Jaxiry; Fenoll Silvestre, Didac Armand; Escudero-Escribano, María; Garcia Melchor, Max | vasp; 6.4.2; 20Jul23 (build May 01 2024 18:10:19) complex | Single point | DFT | - | -95.86220120; eV | |||
![]() | 16-Apr-2026 | guanosine | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -2251.45499789; Eh | |||
![]() | 16-Apr-2026 | 071C | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -2256.43255581; Eh | |||
![]() | 16-Apr-2026 | 22G | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -2330.02471008; Eh | |||
![]() | 16-Apr-2026 | 27G | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -2330.47698643; Eh | |||
![]() | 16-Apr-2026 | 21C | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -2524.31168611; Eh | |||
![]() | 16-Apr-2026 | 20C | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -2445.74060917; Eh | |||
![]() | 16-Apr-2026 | 7G | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -2291.19030584; Eh | |||
![]() | 16-Apr-2026 | 1G | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -2290.74014987; 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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