Browsing by Subject Ion Soft-Landing
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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_ADE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UB3LYP | DEF2TZVPP | - | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_OH V6-OH_m06 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RM062X | DEF2TZVPP | -7636.39142316; Eh | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_OH V6-OH_m06_ADE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UM062X | DEF2TZVPP | - | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_OH V6-OH_m06_VDE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UM062X | DEF2TZVPP | -7636.2666869; Eh | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_OH V6-OH_pbe1pbe | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -7634.30180986; Eh | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_OH V6-OH_pbe1pbe_ADE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVPP | -7634.22428247; Eh | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_OH V6-OH_pbe1pbe_VDE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | - | DEF2TZVPP | -7634.20842180; Eh | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_OH V6-OH_VDE | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Single point Structure | UB3LYP | DEF2TZVPP | -7637.8234981; Eh |