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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Jun-2020 | i_B3LYP | Chamkin, Aleksandr | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP DEF2TZVPP/FIT | -1824.37396425; Eh | |||
 | 8-Jun-2020 | k_B3LYP | Chamkin, Aleksandr | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP DEF2TZVPP/FIT | -1839.68465851; Eh | |||
 | 8-Jun-2020 | i_M06-L | Chamkin, Aleksandr | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RM06L | DEF2TZVPP DEF2TZVPP/FIT | -1824.22750107; Eh | |||
 | 8-Jun-2020 | j_B3LYP | Chamkin, Aleksandr | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP DEF2TZVPP/FIT | -1764.39449960; Eh | |||
 | 8-Jun-2020 | j_M06-L | Chamkin, Aleksandr | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RM06L | DEF2TZVPP DEF2TZVPP/FIT | -1764.27316753; Eh | |||
 | 8-Jun-2020 | B(OH)2B(OH)2_M06-L | Chamkin, Aleksandr | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RM06L | DEF2TZVPP DEF2TZVPP/FIT | -2003.06716204; Eh | |||
 | 8-Jun-2020 | B(OH)2B(OH)2_B3LYP | Chamkin, Aleksandr | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP DEF2TZVPP/FIT | -2003.24305310; Eh | |||
 | 8-Jun-2020 | COOHCOOH_B3LYP | Chamkin, Aleksandr | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP DEF2TZVPP/FIT | -2028.34967550; Eh | |||
 | 8-Jun-2020 | COOHCOOH_M06-L | Chamkin, Aleksandr | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RM06L | DEF2TZVPP DEF2TZVPP/FIT | -2028.19115448; Eh | |||
 | 8-Jun-2020 | COMeCOMe_B3LYP | Chamkin, Aleksandr | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP DEF2TZVPP/FIT | -1956.45437016; Eh |
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