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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Oct-2023 | RuIIbpy3 | Penas, Francesc | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D,P) GEN | -1579.46354227; Eh | ||||
9-Oct-2023 | H3Ni4(3e) | Penas, Francesc | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GEN | -7855.41719405; Eh | ||||
9-Oct-2023 | H4Ni4(3e) | Penas, Francesc | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GEN | -7855.92493101; Eh | ||||
9-Oct-2023 | Ni4(2e) | Penas, Francesc | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GEN | -7853.82067940; Eh | ||||
9-Oct-2023 | HTEOA | Penas, Francesc | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | GEN | -518.398869425; Eh | ||||
9-Oct-2023 | TEOA | Penas, Francesc | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | GEN | -517.915110045; Eh | ||||
28-Feb-2024 | TS_p_CF3 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1535.27319149; Eh | ||||
28-Feb-2024 | TS_p_Cl | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1657.98453529; Eh | ||||
28-Feb-2024 | TS_p_Br | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -3771.67565508; Eh | ||||
28-Feb-2024 | TS_p_CN | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1290.69143179; Eh |
Results 21-30 of 211 (Search time: 0.002 seconds).
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- 185 Arynes
- 185 C-H activation
- 185 Homogeneous catalysis
- 185 Palladium
- 21 Keggin
- 21 Ni4 containing
- 21 Photocatalysis
- 21 Polyoxometalates
- 21 Protonation
- 21 Reduction
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