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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Dec-2021 | TS(2Bexo) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -1769.7365712; Eh | |||
 | 15-Dec-2021 | TS(1Aendo) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -1769.7208415; Eh | |||
 | 15-Dec-2021 | TS(1Aexo) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -1769.719221; Eh | |||
 | 15-Dec-2021 | cHT | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -884.8796806; Eh | |||
 | 15-Dec-2021 | TS(1Bexo) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -1769.7319971; Eh | |||
 | 15-Dec-2021 | TS(1Bendo) | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ | -1769.7252675; Eh | |||
 | 27-Feb-2024 | B6 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -2767.91379696; Eh | |||
| 27-Feb-2024 | A11 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -2644.57753104; Eh | |||
| 27-Feb-2024 | A4Prim_Tosyl | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -2998.93586375; Eh | |||
| 27-Feb-2024 | TSA4A5Prim | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | CC-PVDZ GEN | -2767.80291627; Eh |
Results 11-20 of 70 (Search time: 0.0 seconds).
Discover
Subject