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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Apr-2022 | D-TS | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | DEF2SVP | -1404.12107474; Eh | |||
 | 4-Apr-2022 | K | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -1273.87566950; Eh | |||
 | 4-Apr-2022 | L | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -130.313732598; Eh | |||
 | 4-Apr-2022 | C_p | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -567.643797839; Eh | |||
 | 4-Apr-2022 | C | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -567.641502493; Eh | |||
 | 4-Apr-2022 | H | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | 0.00000000000; Eh | |||
 | 4-Apr-2022 | A_p | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -438.496083613; Eh | |||
 | 7-Dec-2021 | NH2_prot_amine | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - | |||
 | 7-Dec-2021 | NO2_prot_amine | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - | |||
 | 7-Dec-2021 | OCH3_prot_amine | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - |
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