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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Oct-2019 | PRODUCT_66_TRIPLET | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | - | -2785.26422697; Eh | |||
 | 3-Oct-2019 | PRODUCT_56f_SOS | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Minimum | UB3LYP | - | -2785.28238905; Eh | |||
 | 3-Oct-2019 | PRODUCT_55_SOS | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | - | -2785.29394384; Eh | |||
 | 3-Oct-2019 | TS1_55_TRIPLET | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UB3LYP | - | -2785.23034467; Eh | |||
 | 3-Oct-2019 | PRODUCT_56d_SOS | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point TS | UB3LYP | - | -2785.26534028; Eh | |||
 | 3-Oct-2019 | /C60ACET/OPTFREQ B3 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -5007.20770040; Eh | |||
 | 3-Oct-2019 | /C60ACET/OPTFREQ B2 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4929.84383327; Eh | |||
 | 3-Oct-2019 | PRODUCT_56f_TRIPLET | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | - | -2785.28167712; Eh | |||
 | 3-Oct-2019 | I2_66_SOS | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | - | -2785.21968225; Eh | |||
 | 3-Oct-2019 | /C60ACET/OPTFREQ A8_56 | Artigas, Albert | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | cc-pVDZ | -4048.23111339; Eh |
Results 61-70 of 267 (Search time: 0.001 seconds).