Browsing by Author Kiriakidi, Sofia
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Jan-2024 | 8 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | GEN | -2727.02174; Eh | |||
 | 20-Jan-2023 | 8-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Structure | UB3PW91 | DEF2SVP | -1501.1359635; Eh | |||
 | 16-Jan-2023 | 8-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Structure | UB3PW91 | DEF2SVP | -1501.1359635; Eh | |||
 | 4-Jul-2023 | 8-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | DEF2TZVPP | -1502.05631086; Eh | |||
 | 4-Jul-2023 | 8-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1501.13599215; Eh | |||
 | 4-Jul-2023 | 8-s-nowater | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1424.7644321; Eh | |||
 | 4-Jul-2023 | 8-s-oxygencoordinated | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1501.1208727; Eh | |||
 | 4-Jul-2023 | 8-t | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1501.1187608; Eh | |||
 | 9-Jan-2024 | 9 | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RB3LYP | GEN | -2726.958753; Eh | |||
 | 4-Jul-2023 | 9-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1501.1387681; Eh | |||
 | 4-Jul-2023 | 9-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3PW91 | DEF2TZVPP | -1502.0587368; Eh | |||
 | 28-Apr-2023 | 9-t | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1501.114621; Eh | |||
 | 4-Jul-2023 | 9-t | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1501.1228124; Eh | |||
 | 4-Jul-2023 | 9-t-alt | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1501.114621; Eh | |||
 | 20-Jan-2023 | acetone | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -192.9453042; Eh | |||
 | 16-Jan-2023 | acetone | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -192.9453042; Eh | |||
 | 4-Jul-2023 | acetone | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3PW91 | DEF2TZVPP | -193.1651711; Eh | |||
 | 4-Jul-2023 | acetone | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -192.9453042; Eh | |||
 | 20-Jan-2023 | aniline | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -287.2989052; Eh | |||
 | 16-Jan-2023 | aniline | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -192.9453042; Eh |