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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Apr-2022 | K_p | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -875.814850300; Eh | |||
 | 4-Apr-2022 | A_p | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -438.496083613; Eh | |||
 | 19-Aug-2022 | Glycothiohexidea_modified | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-31G(D) | -4318.74962033; Eh | |||
| 19-Aug-2022 | NocathiacinI_modified | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-31G(D) | -4675.79965951; Eh | |||
| 19-Aug-2022 | NocathiacinI | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-31G(D) | -6470.23994643; Eh | |||
| 19-Aug-2022 | Glycothiohexidea | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-31G(D) | -6472.05691970; Eh | |||
| 23-Jan-2024 | 2_cis | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -989.008977280; Eh | |||
| 23-Jan-2024 | 1_cis | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -949.703477724; Eh | |||
| 23-Jan-2024 | 3_cis | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -1106.89447780; Eh | |||
| 23-Jan-2024 | p_nitrophenylacetate | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | 6-31+G(D,P) | -664.386752225; Eh |
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