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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 23-Apr-2026 | 02-TrMt-I1 | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | B3LYP | SDD 6-31G(D,P) GEN | -26368.8072823; Eh | ||||
| 23-Apr-2026 | 00-TpBr3CuNCMe | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | B3LYP | SDD 6-31G(D,P) GEN | -24169.8474843; Eh | ||||
| 23-Apr-2026 | 04-TrMt-I2 | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | B3LYP | SDD 6-31G(D,P) GEN | -26368.8066787; Eh | ||||
| 23-Apr-2026 | 28-Bis-C-TS_2-3-Br3-b | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | B3LYP | SDD 6-31G(D,P) GEN | -48577.9936446; Eh | ||||
| 23-Apr-2026 | 29-Bis-C-I3-Br3-b | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | B3LYP | SDD 6-31G(D,P) GEN | -48577.9939415; Eh | ||||
| 23-Apr-2026 | 61-TpBrCF32Cu-NCMe | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | B3LYP | SDD 6-31G(D,P) GEN | -10767.2382075; Eh | ||||
| 23-Jul-2026 | 35-TS_c4A-c5A | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | AsymmetricIEFPCM | 6-31G* GENECP | -1952.92743048; Eh | ||||
| 23-Jul-2026 | 34-c4N | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | AsymmetricI | 6-31G* GENECP | -1649.43031525; Eh | ||||
| 23-Jul-2026 | 33-TS_c3N-c4N-para-mesitylene | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | - | 6-31G* GENECP | -1999.32328820; Eh | ||||
| 23-Jul-2026 | 26-TS_c2N-c3N | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | - | 6-31G* GENECP | -1649.41674409; Eh |
Results 11381-11390 of 12948 (Search time: 0.01 seconds).
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- 748 Reaction mechanisms
- 705 Density functional calculations
- 684 Homogeneous catalysis
- 529 Copper
- 372 Cross-coupling
- 327 Photocatalysis
- 322 Halides
- 322 Nickel
- 310 C-H activation
- 294 Imine Condensation
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