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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 29-Jun-2026 | /Mechanism E2 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | LANL2DZ 6-31+G(D,P) 6-31G(D,P) GEN | -1837.97008253; Eh | |||
![]() | 29-Jun-2026 | /Mechanism H | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | LANL2DZ 6-31+G(D,P) 6-31G(D,P) GEN | -2224.78610381; Eh | |||
![]() | 29-Jun-2026 | /Mechanism D | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | LANL2DZ 6-31+G(D,P) 6-31G(D,P) GEN | -2066.96402154; Eh | |||
![]() | 29-Jun-2026 | /Side M | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | LANL2DZ 6-31+G(D,P) 6-31G(D,P) GEN | -2065.74018405; Eh | |||
![]() | 29-Jun-2026 | /Mechanism TS C-D | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | LANL2DZ 6-31+G(D,P) 6-31G(D,P) GEN | -2066.92615442; Eh | |||
![]() | 29-Jun-2026 | /Side TS M-N | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | LANL2DZ 6-31+G(D,P) 6-31G(D,P) GEN | -2065.70186632; Eh | |||
![]() | 29-Jun-2026 | /Mechanism TS G-H | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | LANL2DZ 6-31+G(D,P) 6-31G(D,P) GEN | -2224.71904482; Eh | |||
![]() | 29-Jun-2026 | /Other TS R | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | LANL2DZ 6-31+G(D,P) 6-31G(D,P) GEN | -2066.92732759; Eh | |||
![]() | 29-Jun-2026 | /Side K2 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | LANL2DZ 6-31+G(D,P) 6-31G(D,P) GEN | -1837.96663258; Eh | |||
![]() | 29-Jun-2026 | /Other R | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | LANL2DZ 6-31+G(D,P) 6-31G(D,P) GEN | -2066.95312798; Eh |
Results 402271-402280 of 402284 (Search time: 0.228 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
- 3761 BF3 Solvation
- 3145 Homogeneous catalysis
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