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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Oct-2024 | /B12I11_LeuPro_1_ B12I11_LeuPro_000,0 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -4341.29836415; Eh | |||
 | 1-Oct-2024 | /B12I8SCN_TyrPro_1_ B12I8SCN_TypPro_000,0 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -4127.36728279; Eh | |||
 | 1-Oct-2024 | /B12I8SCN_TyrPro_1_ B12I8SCN_TypPro_004,1 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -4127.36546577; Eh | |||
 | 1-Oct-2024 | /B12I8SCN_LeuPro_1_ B12I8SCN_LeuPro_255,4 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -3938.83968951; Eh | |||
 | 1-Oct-2024 | /B12I8SCN_LeuPro_1_ B12I8SCN_LeuPro_246,1 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -3938.84296666; Eh | |||
 | 1-Oct-2024 | /B12I8SCN_LeuPro_1_ B12I8SCN_LeuPro_088,3 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -3938.90570016; Eh | |||
 | 1-Oct-2024 | /B12I8SCN_LeuPro_1_ B12I8SCN_LeuPro_063,5 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -3938.91147385; Eh | |||
 | 1-Oct-2024 | /B12I8SCN_LeuPro_1_ B12I8SCN_LeuPro_067,1 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -3938.91007375; Eh | |||
 | 1-Oct-2024 | /B12I8SCN_LeuPro_1_ B12I8SCN_LeuPro_071,1 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -3938.90660565; Eh | |||
 | 1-Oct-2024 | /B12I8SCN_LeuPro_1_ B12I8SCN_LeuPro_025,1 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -3938.92478743; Eh |
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- 49 Boron
- 49 Mass spectrometry
- 49 Peptides
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- 49 Gaussian
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- 49 RB3LYP