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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Sep-2019 | Calix5OMe_perylene | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | - | - | |||
 | 8-Oct-2019 | alledo03 | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP | - | - | |||
 | 2-Aug-2023 | tBuPh_C5_OH_MeOH | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DGDZVP | -5092.81932019; Eh | |||
 | 14-Mar-2025 | I2a | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -4939.08894891; Eh | |||
 | 14-Mar-2025 | TS4 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP | -4939.11069085; Eh | |||
 | 14-Mar-2025 | TS1 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP | -4939.07683631; Eh | |||
 | 14-Mar-2025 | TS3 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP | -4939.09807339; Eh | |||
 | 14-Mar-2025 | TC | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -927.472914788; Eh | |||
 | 14-Mar-2025 | I1 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2SVP | -4939.10214157; Eh | |||
 | 14-Mar-2025 | I4 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2SVP | -4939.13907253; Eh |
Results 11-20 of 30 (Search time: 0.001 seconds).
Discover
Subject
Date issued
- 1 2023