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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 6-Feb-2026 | /SPVP_EXT_PAH2 SPVP_4Li+_4e-_Li2S_opt | Escayola Gordils, Sílvia | - | Single point Minimum | U-DFT | def2-mSVP | -2511.978917037; Eh | ||||
| 6-Feb-2026 | /SPVP_EXT_PAH2 SPVP_6Li+_6e-_Nface_opt | Escayola Gordils, Sílvia | - | Single point Minimum | U-DFT | def2-mSVP | -2924.877378272; Eh | ||||
| 6-Feb-2026 | /SPVP_EXT_PAH2 SPVP_6Li+_6e-_Cface_sp | Escayola Gordils, Sílvia | - | Single point | U-DFT | def2-TZVPD | -2929.105298969; Eh | ||||
| 6-Feb-2026 | /SPVP_EXT_PAH2 SPVP_6Li+_6e-_Nface_sp | Escayola Gordils, Sílvia | - | Single point | U-DFT | def2-TZVPD | -2929.090376735; Eh | ||||
| 6-Feb-2026 | /SPVP_EXT_PAH2 SPVP_4Li+_4e-_Li2S_sp | Escayola Gordils, Sílvia | - | Single point | U-DFT | def2-TZVPD | -2515.688580525; Eh | ||||
| 6-Feb-2026 | /SPVP_EXT_PAH2 SPVP_6Li+_5e-_opt | Escayola Gordils, Sílvia | - | Single point TS | U-DFT | def2-mSVP | -2924.739232990; Eh | ||||
| 6-Feb-2026 | /SPVP_EXT_PAH2 SPVP_5Li+_6e-_sp | Escayola Gordils, Sílvia | - | Single point | U-DFT | def2-TZVPD | -2914.042939819; Eh | ||||
| 6-Feb-2026 | /SPVP_EXT_PAH2 SPVP_6Li+_5e-_sp | Escayola Gordils, Sílvia | - | Single point | U-DFT | def2-TZVPD | -2928.930564133; Eh | ||||
| 6-Feb-2026 | /SPVP_EXT_PAH2 SPVP_8Li+_8e-_Cface_opt | Escayola Gordils, Sílvia | - | Single point Minimum | U-DFT | def2-mSVP | -2940.032493254; Eh | ||||
| 6-Feb-2026 | /SPVP_TRUNC_PAH1 SPVP_3Li+_3e-_Li2S_opt | Escayola Gordils, Sílvia | - | Single point | U-DFT | def2-mSVP | -2258.966290299; Eh |
Results 383431-383440 of 397850 (Search time: 0.242 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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