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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-Jan-2023 | /L2_PARA S2_L2_PARA_HS_FREQ | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -2739.27682347; Eh | ||||
2-Jan-2023 | /L2_PARA S2_L2_PARA_LS_FREQ | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -2739.28480575; Eh | ||||
2-Jan-2023 | /L1 S3_L1_LS_FREQ | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -3619.63849594; Eh | ||||
2-Jan-2023 | /L1 S4_L1_HS_FREQ | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UBLYP | DEF2TZVP | -2733.39311846; Eh | ||||
2-Jan-2023 | /L1 S5_L1_HS_FREQ | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -2673.10690127; Eh | ||||
2-Jan-2023 | /L1 S4_L1_LS_FREQ | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -2733.40168337; Eh | ||||
2-Jan-2023 | /L2_PARA S1_L2_PARA_HS_FREQ | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -2661.20234950; Eh | ||||
2-Jan-2023 | /L2_META S9_L2_META_LS_FREQ | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -2844.61652581; Eh | ||||
2-Jan-2023 | /L2_PARA S9_L2_PARA_HS_FREQ | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -2844.61112615; Eh | ||||
2-Jan-2023 | /L2_PARA S9_L2_PARA_LS_FREQ | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -2844.62055097; Eh |
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