Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Feb-2026 | Cz_m06 | Li, Yingzi | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | DEF2TZVP | -2424.3751541; Eh | |||
 | 5-Feb-2026 | int4_m06 | Li, Yingzi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UM06 | DEF2TZVP | -2110.3383249; Eh | |||
 | 5-Feb-2026 | CO2_m06 | Li, Yingzi | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | DEF2TZVP | -188.5855961; Eh | |||
 | 5-Feb-2026 | Cz_TDDFT | Li, Yingzi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-31G(D) | -2425.36930718; Eh | |||
 | 5-Feb-2026 | Cz_triplet | Li, Yingzi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D) | -2425.48266168; Eh | |||
 | 5-Feb-2026 | Cz_radical | Li, Yingzi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D) | -2425.48266168; Eh | |||
 | 5-Feb-2026 | Cz | Li, Yingzi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -2425.37788096; Eh | |||
 | 5-Feb-2026 | int1 | Li, Yingzi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -2299.80097990; Eh | |||
 | 5-Feb-2026 | int3 | Li, Yingzi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | GENECP | -2299.63767176; Eh | |||
 | 5-Feb-2026 | int2 | Li, Yingzi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -2299.79757068; Eh |
Results 12281-12290 of 12354 (Search time: 0.008 seconds).
Discover
Subject
- 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
- next >
Calculation type