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_Ad V6-Ad_VDE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UB3LYP | DEF2TZVPP | -8981.5953009; 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 | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_CH3 V6-CH3_ADE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVPP | -7487.35246613; Eh | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_CH3 V6-CH3_m06 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RM062X | DEF2TZVPP | -7485.95337099; Eh | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_CH3 V6-CH3_m06_ADE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UM062X | DEF2TZVPP | -7485.87061025; Eh | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_CH3 V6-CH3_m06_VDE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UM062X | DEF2TZVPP | -7485.8309107; Eh | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_CH3 V6-CH3_pbe1pbe | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -7483.96651869; Eh | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_CH3 V6-CH3_pbe1pbe_ADE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UPBE1PBE | DEF2TZVPP | - | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_CH3 V6-CH3_pbe1pbe_VDE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UPBE1PBE | DEF2TZVPP | -7483.8739924; Eh | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_CH3 V6-CH3_VDE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UB3LYP | DEF2TZVPP | -7487.3392805; Eh | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Cl V6-Cl | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RB3LYP | DEF2TZVPP | - | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Cl V6-Cl_ADE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVPP | -8744.14590562; Eh | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Cl V6-Cl_m06 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RM062X | DEF2TZVPP | -8742.58103935; Eh | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Cl V6-Cl_m06_ADE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UM062X | DEF2TZVPP | -8742.46501896; Eh | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Cl V6-Cl_m06_VDE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UM062X | DEF2TZVPP | -8742.4243341; Eh | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Cl V6-Cl_pbe1pbe | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RPBE1PBE | DEF2TZVPP | -8740.09104278; Eh | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Cl V6-Cl_pbe1pbe_ADE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVPP | -8739.98837637; Eh | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Cl V6-Cl_pbe1pbe_VDE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UPBE1PBE | DEF2TZVPP | -8739.9714962; Eh | |||
| 30-Jan-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Cl V6-Cl_VDE | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | UB3LYP | DEF2TZVPP | -8744.1310926; Eh | |||
| 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 |