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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_M06L_S4_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UM06L | DEF2TZVP | -2718.88790799; Eh | |||
| 27-Sep-2021 | SCO_M06L_S5_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UM06L | DEF2TZVP | -2708.78406746; Eh | |||
| 27-Sep-2021 | SCO_TPSSh_S11_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UTPSSh | DEF2TZVP | -8013.42650283; Eh | |||
| 27-Sep-2021 | SCO_SO_HighSpin_3_LS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UBLYP | DEF2TZVP | -2803.71769118; 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_2_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UBLYP | DEF2TZVP | -1969.26365308; Eh | |||
| 27-Sep-2021 | SCO_SO_LowSpin_1_HS | Vidal, Daniel | Gaussian; 16; ES64L-G16RevB.01 | Single point Minimum | UBLYP | DEF2TZVP | -1814.71200351; Eh | |||
 | 28-Feb-2021 | /GeomOpt_wB97XD M23 | Foscato, Marco | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UwB97XD | GEN | -3959.27139621; Eh | |||
 | 5-Oct-2022 | /template-3/int2 10_BFOAIA | Fernandez, Gilberto | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RMN15 | GEN | -3058.03020857; Eh | |||
 | 21-Feb-2022 | /silane_reactivity TSf | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1796.11762471; Eh |
Results 71-80 of 249 (Search time: 0.002 seconds).