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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Sep-2021 | SCO_TPSSh_S16_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP | -2642.55475765; Eh | ||||
27-Sep-2021 | SCO_TPSSh_S16_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP | -2642.57237271; Eh | ||||
27-Sep-2021 | SCO_B3LYPSTAR_S2_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -4399.40110196; Eh | ||||
27-Sep-2021 | SCO_B3LYPSTAR_S2_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -4399.42758027; Eh | ||||
27-Sep-2021 | SCO_B3LYPSTAR_S1_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -3145.97127236; Eh | ||||
27-Sep-2021 | SCO_B3LYPSTAR_S1_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -3145.97752295; Eh | ||||
27-Sep-2021 | SCO_TPSSh_S18_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UTPSSh | DEF2TZVP | -2832.38207813; Eh | ||||
27-Sep-2021 | SCO_B3LYPSTAR_S3_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -2852.88717034; Eh | ||||
27-Sep-2021 | SCO_B3LYPSTAR_S3_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UBLYP | DEF2TZVP | -2852.89971016; Eh | ||||
27-Sep-2021 | SCO_B3LYPSTAR_S7_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -5100.70158600; Eh |
Results 41-50 of 240 (Search time: 0.0 seconds).