Browsing by Author Skjelstad, Bastian Bjerkem
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Aug-2024 | /adduct B3-BH2_12ADBA_PC | Skjelstad, Bastian Bjerkem | GRRM; 23 | MIN | UwB97XD | Def2SVP scrf=(cpcm,solvent=acetonitrile) | -3492.364100837423; Eh | - | - | |
 | 8-Aug-2024 | /adduct B3-BH2_12ADBA_PC_nbo | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | DEF2TZVP | -3494.947732; Eh | |||
 | 8-Aug-2024 | /adduct B3-BH2_12ADBA_RC | Skjelstad, Bastian Bjerkem | GRRM; 23 | MIN | UwB97XD | Def2SVP scrf=(cpcm,solvent=acetonitrile) | -3492.312770686014; Eh | - | - | |
 | 8-Aug-2024 | /adduct B3-BH2_12ADBA_RC_nbo | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | DEF2TZVP | -3494.9124929; Eh | |||
 | 8-Aug-2024 | /adduct B3-BH2_12ADBA_TS | Skjelstad, Bastian Bjerkem | GRRM; 23 | SADDLE | UwB97XD | Def2SVP scrf=(cpcm,solvent=acetonitrile) | -3492.281690612048; Eh | - | - | |
 | 8-Aug-2024 | /adduct B3-BH2_12ADBA_TS_nbo | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | DEF2TZVP | -3494.8674618; Eh | |||
 | 8-Aug-2024 | /adduct B9-BH2_12ADBA_PC | Skjelstad, Bastian Bjerkem | GRRM; 23 | MIN | UwB97XD | Def2SVP scrf=(cpcm,solvent=acetonitrile) | -2889.612864901072; Eh | - | - | |
 | 8-Aug-2024 | /adduct B9-BH2_12ADBA_PC_nbo | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | DEF2TZVP | -2891.5829594; Eh | |||
 | 8-Aug-2024 | /adduct B9-BH2_12ADBA_RC | Skjelstad, Bastian Bjerkem | GRRM; 23 | MIN | UwB97XD | Def2SVP scrf=(cpcm,solvent=acetonitrile) | -2889.554106633173; Eh | - | - | |
 | 8-Aug-2024 | /adduct B9-BH2_12ADBA_RC_nbo | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | DEF2TZVP | -2891.5456751; Eh | |||
 | 8-Aug-2024 | /adduct B9-BH2_12ADBA_TS | Skjelstad, Bastian Bjerkem | GRRM; 23 | SADDLE | UwB97XD | Def2SVP scrf=(cpcm,solvent=acetonitrile) | -2889.534999509679; Eh | - | - | |
 | 8-Aug-2024 | /adduct B9-BH2_12ADBA_TS_nbo | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | DEF2TZVP | -2891.5156235; Eh | |||
 | 25-Jul-2022 | /cr cr_2 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -7229.3610304; Eh | |||
 | 25-Jul-2022 | /cr cr_4 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -7229.3308705; Eh | |||
 | 25-Jul-2022 | /cr cr_6 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -7229.293114; Eh | |||
 | 25-Jul-2022 | /cr cr_8 | Skjelstad, Bastian Bjerkem | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UTPSSh | DEF2SVP DEF2TZVP | -7229.2870875; Eh | |||
 | 31-Jan-2024 | /EDA C3PLi_EDA_ionic | Skjelstad, Bastian Bjerkem | ADF; 2019; 303 | Single point | - | - | ||||
 | 31-Jan-2024 | /EDA C3PLi_EDA_neutral | Skjelstad, Bastian Bjerkem | ADF; 2019; 303 | Single point | - | - | ||||
 | 31-Jan-2024 | /EDA C4PLi_EDA_ionic | Skjelstad, Bastian Bjerkem | ADF; 2019; 303 | Single point | - | - | ||||
 | 31-Jan-2024 | /EDA C4PLi_EDA_neutral | Skjelstad, Bastian Bjerkem | ADF; 2019; 303 | Single point | - | - |