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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Feb-2023 | Compound5_2Li | montilla, marc | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -3874.40798888; Eh | |||
 | 9-Feb-2023 | Compound3_1Li | montilla, marc | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -3866.99685704; Eh | |||
 | 9-Feb-2023 | Compound3_2Li | montilla, marc | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -3874.40213934; Eh | |||
 | 9-Feb-2023 | Compound6_1Li | montilla, marc | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -3395.51738378; Eh | |||
 | 9-Feb-2023 | Compound6_2Li | montilla, marc | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -3402.95733330; Eh | |||
 | 9-Feb-2023 | Compound4_2Li | montilla, marc | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -3402.91626469; Eh | |||
 | 9-Feb-2023 | Compound4_1Li | montilla, marc | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -3395.50925196; Eh | |||
 | 28-Feb-2024 | GEOM03_LigandExchange_Ni3 | montilla, marc | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UBP86 | DEF2SVP | -2837.88442483; Eh | |||
 | 28-Feb-2024 | GEOM01_StartingComplex | montilla, marc | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UBP86 | DEF2SVP | -2519.16433910; Eh | |||
 | 28-Feb-2024 | GEOM16_Substrate | montilla, marc | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | DEF2SVP | -745.609927812; Eh |
Results 1-10 of 21 (Search time: 0.001 seconds).