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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/Ag3/4H_fcc ag3_4h_fcc_opt | Floriano Costa, Gabriel; Barroso-Martinez, Jaxiry; Fenoll Silvestre, Didac Armand; Escudero-Escribano, María; Garcia Melchor, Max | vasp; 6.4.1; 05Apr23 (build May 28 2025 12:32:09) complex | Single point | DFT | - | -58.16268817; eV | |||
![]() | 13-Apr-2026 | /Surfaces_H/Ag3/3H_fcc ag3_3h_fcc_opt | Floriano Costa, Gabriel; Barroso-Martinez, Jaxiry; Fenoll Silvestre, Didac Armand; Escudero-Escribano, María; Garcia Melchor, Max | vasp; 6.4.1; 05Apr23 (build May 28 2025 12:32:09) complex | Single point | DFT | - | -54.88429419; eV | |||
![]() | 16-Apr-2026 | 66A | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -2254.79370611; Eh | |||
![]() | 16-Apr-2026 | 01A | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -2215.49759840; Eh | |||
![]() | 16-Apr-2026 | 6A | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -2215.51101207; Eh | |||
![]() | 16-Apr-2026 | 2A | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -2215.52944526; Eh | |||
![]() | 16-Apr-2026 | 2164A | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -3087.53372348; Eh | |||
![]() | 16-Apr-2026 | cytidine | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -2103.86528383; Eh | |||
![]() | 16-Apr-2026 | None2 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -2467.26778405; Eh | |||
![]() | 16-Apr-2026 | 2C | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -2426.80342559; Eh |
Results 393081-393090 of 397899 (Search time: 0.267 seconds).
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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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