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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jan-2023 | nitrene | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -285.9761732; Eh | |||
 | 16-Jan-2023 | 4-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1525.8580785; Eh | |||
 | 16-Jan-2023 | 5-t | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -1525.8467137; Eh | |||
 | 16-Jan-2023 | acetone | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -192.9453042; Eh | |||
 | 16-Jan-2023 | ts-to-aniline | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3PW91 | DEF2SVP | -1502.31834580; Eh | |||
 | 16-Jan-2023 | ts-910-s | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3PW91 | DEF2SVP | -362.286491; Eh |
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- 26 Molybdenum
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- 26 Gaussian