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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Jul-2022 | SSMnpdp-TS18b | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2913.5127697; Eh | |||
 | 28-Jul-2022 | hexanoic-TS_carb-gamma-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2623944; Eh | |||
 | 28-Jul-2022 | hexanoic-TS_carb-gamma-S2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2587802; Eh | |||
 | 21-May-2019 | TS_A3A4P_EXO_B | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -4020.4296763; Eh | |||
| 1-Feb-2019 | gaussian01 | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | - | |||
 | 12-Jun-2019 | /SPE TS_C1A2 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -3674.5170916; Eh | |||
| 18-Jun-2019 | Calix5OMe_coronene | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | - | - | |||
| 2-Feb-2019 | alledo11 | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | - | |||
| 2-Feb-2019 | alledo04 | Lledó, Agustí | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | - | - | |||
 | 3-Oct-2019 | /C60ACET/SPE B6_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -4048.3663417; Eh |
Results 1-10 of 1043 (Search time: 0.001 seconds).
Discover
Subject
Date issued
- 6 2023