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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Mar-2019 | T_Cl_homo_B3LYP_PCM | Stanczak, Agnieszka | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | UB3LYP | - | - | |||
 | 4-Mar-2019 | TS1_B3LYP_BS2 | Stanczak, Agnieszka | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | UB3LYP | - | - | |||
 | 3-Oct-2019 | /C60ACET/OPTFREQ C6A8_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -4048.13342533; Eh | |||
 | 12-Jun-2019 | /OPTFREQ TS_C1A2 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | RB3LYP | cc-pVDZ | -3674.19607774; Eh | |||
 | 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 | |||
 | 3-Oct-2019 | /ACET/SPE B7 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM06L | cc-pVTZ | -1839.2148759; Eh |
Results 91-100 of 4729 (Search time: 0.0 seconds).
Discover
Subject
Date issued
- 12 2023