Browsing by Author Fernandez, Gilberto
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Oct-2022 | /sm ACN | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | DEF2SVP | -132.469959393; Eh | |||
 | 5-Oct-2022 | /sm ethyl_acrylate | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | DEF2SVP | -345.089434984; Eh | |||
 | 5-Oct-2022 | /sm HOAc | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | DEF2SVP | -228.644532976; Eh | |||
 | 5-Oct-2022 | /sm MPAA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | DEF2SVP | -436.255010436; Eh | |||
 | 5-Oct-2022 | /sm palladium_acetate_trimer | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -1751.58724154; Eh | |||
 | 5-Oct-2022 | /sm quinoline | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | DEF2SVP | -401.091642987; Eh | |||
 | 5-Oct-2022 | /sm silver_acetate | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -749.614004004; Eh | |||
 | 5-Oct-2022 | /sm template-1 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RMN15 | DEF2TZVPP | -1952.22174; Eh | |||
 | 5-Oct-2022 | /sm template-2 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RMN15 | DEF2TZVPP | -2030.7784887; Eh | |||
 | 5-Oct-2022 | /sm template-3 | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | GEN | -2226.63325764; Eh | |||
 | 5-Oct-2022 | /template-1/int1 10_FFONIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2218.64388140; Eh | |||
 | 5-Oct-2022 | /template-1/int1 11_BBIAON | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2218.64191893; Eh | |||
 | 5-Oct-2022 | /template-1/int1 12_BBIAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2218.64417286; Eh | |||
 | 5-Oct-2022 | /template-1/int1 14_BFIAIN | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2218.64210861; Eh | |||
 | 5-Oct-2022 | /template-1/int1 1_FBIAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2218.64761668; Eh | |||
 | 5-Oct-2022 | /template-1/int1 2_FBIAOA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2218.64317281; Eh | |||
 | 5-Oct-2022 | /template-1/int1 3_FFIAIN | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2218.64632099; Eh | |||
 | 5-Oct-2022 | /template-1/int1 4_FBONIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2218.64439734; Eh | |||
 | 5-Oct-2022 | /template-1/int1 6_FFOAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP; RMN15 | 3-21G GEN DEF2TZVPP | -2221.1774849; Eh | |||
 | 5-Oct-2022 | /template-1/int1 7_FFIAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RMN15 | GEN | -2218.64701881; Eh |