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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_OLYP_S15_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UOLYP | DEF2TZVP | -2902.16416208; Eh | |||
| 27-Sep-2021 | SCO_OLYP_S18_LS_OLD | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UOLYP | DEF2TZVP | -2831.86756787; Eh | |||
| 27-Sep-2021 | SCO_OLYP_S18_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UOLYP | DEF2TZVP | -2831.92091765; Eh | |||
| 27-Sep-2021 | SCO_OLYP_S18_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UOLYP | DEF2TZVP | -2831.91536842; Eh | |||
| 27-Sep-2021 | SCO_SO_LowSpin_3_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UBLYP | DEF2TZVP | -2736.83591602; Eh | |||
| 27-Sep-2021 | SCO_SO_LowSpin_3_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -2736.85958439; Eh | |||
| 27-Sep-2021 | SCO_SO_LowSpin_2_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UBLYP | DEF2TZVP | -1969.29052411; Eh | |||
 | 12-May-2022 | PPh3-opt-benzene | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3195.55058698; Eh | |||
 | 12-May-2022 | PPh3-opt-benzene-nmr | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3195.550587; Eh | |||
 | 12-May-2022 | CO-opt-benzene | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2272.75255402; Eh |
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