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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_OH V6-OH | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Single point Structure | RB3LYP | DEF2TZVPP | -7637.9143681; Eh | |||
| 31-Jan-2024 | B12I11_C8H7SO3_H_isomer2 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -4508.77256775; Eh | |||
| 31-Jan-2024 | B12I11_C8H7SO3_H_isomer3 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -4508.74256830; Eh | |||
| 15-Feb-2024 | B12I11_C8H7SO3_H_isomer4 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -4508.80782477; Eh | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad V6-Ad | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Minimum | RB3LYP | DEF2TZVPP | - | |||
| 31-Jan-2024 | B12I11_C8H7SO3_H_isomer1 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -4508.78880683; Eh | |||
| 31-Jan-2024 | C8H7SO3H | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -933.789586636; Eh | |||
| 31-Jan-2024 | B12I11 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -3574.91871578; Eh | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/Other V6_4a | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -7825.00117245; Eh | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_CH3 V6-CH3 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -7487.43152952; Eh |
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