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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Mar-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad_isomer V6-Ad_m06_VDE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UM062X | DEF2TZVPP | -8979.3955753; Eh | |||
| 21-Mar-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad_isomer V6-Ad_VDE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UB3LYP | DEF2TZVPP | -8981.6207404; Eh | |||
| 21-Mar-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad_isomer V6-Ad_pbe1pbe_ADE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UPBE1PBE | DEF2TZVPP | - | |||
| 21-Mar-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad_isomer V6-Ad_m06_ADE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UM062X | DEF2TZVPP | - | |||
| 21-Mar-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad_isomer V6-Ad_pbe1pbe | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RPBE1PBE | DEF2TZVPP | - | |||
| 21-Mar-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad_isomer V6-Ad_m06 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RM062X | DEF2TZVPP | - | |||
| 21-Mar-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad_isomer V6-Ad_ADE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UB3LYP | DEF2TZVPP | - | |||
| 21-Mar-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad_isomer V6-Ad | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RB3LYP | DEF2TZVPP | - | |||
| 21-Mar-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad_isomer V6-Ad_pbe1pbe_VDE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UPBE1PBE | DEF2TZVPP | -8976.4097294; Eh | |||
 | 13-Jul-2023 | B6Cl5N2_(-)_CCSD(T) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Single point Structure | RCCSD | DEF2TZVPP | -2557.069898; Eh |
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