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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Mar-2023 | /Anisole-alternative-TSs Na-anisol-BR-product-solv_scanCHb_ts1b | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2746.42525369; Eh | |||
 | 16-Mar-2023 | /Anisole-alternative-TSs Na-anisol-BR2-2nd-prod_NEW2_fix-ts | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2225.4716421; 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-89-REV | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | DEF2SVP | -1501.10692561; Eh | |||
 | 16-Jan-2023 | ts-89-FWD | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | DEF2SVP | -1501.08256677; Eh | |||
 | 16-Jan-2023 | ts-34-FWD | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | DEF2SVP | -1525.85724171; Eh | |||
 | 16-Jan-2023 | ts-34-REV | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | DEF2SVP | -1525.86301506; Eh | |||
 | 16-Jan-2023 | ts-67-IRC | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | DEF2SVP | -1576.22309893; Eh | |||
 | 16-Jan-2023 | ts-45-IRC | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | DEF2SVP | -1525.86093206; Eh | |||
 | 16-Mar-2023 | /Anisole-lowest-energypath I5 | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | 6-31G(D,P) 6-31G(D) 6-31+G(D) | -2297.34452918; Eh |
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