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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Jan-2023 | ts-to-aniline | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3PW91 | DEF2SVP | -1502.31834580; Eh | |||
 | 16-Jan-2023 | ts-to-aniline | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3PW91 | DEF2SVP | -1502.31834580; Eh | |||
 | 4-Jul-2023 | 3-t | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3PW91 | DEF2SVP | -1525.7787742; Eh | |||
 | 4-Jul-2023 | 6-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3PW91 | DEF2SVP | -1576.203712; Eh | |||
 | 4-Jul-2023 | ts-1112-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3PW91 | DEF2TZVPP | -1503.2448; Eh | |||
 | 4-Jul-2023 | aniline | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3PW91 | DEF2TZVPP | -287.609058; Eh | |||
 | 4-Jul-2023 | ts-71-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3PW91 | DEF2TZVPP | -1577.2111931; Eh | |||
 | 4-Jul-2023 | ts-45-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3PW91 | DEF2TZVPP | -1526.7951669; Eh | |||
 | 4-Jul-2023 | ts-67-t | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3PW91 | DEF2TZVPP | -1577.2334743; Eh | |||
 | 4-Jul-2023 | 1-red-t | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3PW91 | DEF2TZVPP | -1140.455518; Eh |
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