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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 29-Jun-2026 | /Other TS P | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | LANL2DZ 6-31+G(D,P) 6-31G(D,P) GEN | -2066.90981735; Eh | |||
![]() | 29-Jun-2026 | /Mechanism I | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | LANL2DZ 6-31+G(D,P) 6-31G(D,P) GEN | -2224.78097261; Eh | |||
![]() | 29-Jun-2026 | /Mechanism F | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | LANL2DZ 6-31+G(D,P) 6-31G(D,P) GEN | -2278.92680363; Eh | |||
![]() | 29-Jun-2026 | /Mechanism G | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | LANL2DZ 6-31+G(D,P) 6-31G(D,P) GEN | -2224.74922563; Eh | |||
![]() | 29-Jun-2026 | /Other Q | Ortuño Maqueda, Manuel Angel | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | - | LANL2DZ 6-31+G(D,P) 6-31G(D,P) GEN | -2066.93739343; Eh | |||
![]() | 29-Jun-2026 | /Side L | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | LANL2DZ 6-31+G(D,P) 6-31G(D,P) GEN | -1837.94719702; Eh | |||
![]() | 29-Jun-2026 | /Precursor Pd2(AcO)4 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | nosymm | LANL2DZ 6-31+G(D,P) 6-31G(D,P) GEN | -1167.06373104; Eh | |||
![]() | 29-Jun-2026 | /Precursor Pd2(AcO)4L2 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | LANL2DZ 6-31+G(D,P) 6-31G(D,P) GEN | -2048.98803187; Eh | |||
![]() | 29-Jun-2026 | /Mechanism TS H-I | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | LANL2DZ 6-31+G(D,P) 6-31G(D,P) GEN | -2224.74567074; Eh | |||
![]() | 29-Jun-2026 | /Mechanism B | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | LANL2DZ 6-31+G(D,P) 6-31G(D,P) GEN | -2507.92471256; Eh |
Results 402251-402260 of 402284 (Search time: 0.205 seconds).
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- 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
- 3761 BF3 Solvation
- 3145 Homogeneous catalysis
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