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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-85-c2dim/3e-pcy3-85-c2dim-orcasp 3e-pcy3-85-c2dim-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3263.54636677; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-58-c2alt/3e-pcy3-58-c2alt-orcasp 3e-pcy3-58-c2alt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1883.68896179; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-57-koh-ref/3e-pcy3-57-koh-ref-opt 3e-pcy3-57-koh-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2000.23749900; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-55-tw-ref/3e-pcy3-55-tw-ref-opt 3e-pcy3-55-tw-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.14169749; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-54-cw-ref/3e-pcy3-54-cw-ref-opt 3e-pcy3-54-cw-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.14049506; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-56-oh-ref/3e-pcy3-56-oh-ref-opt 3e-pcy3-56-oh-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1400.57491992; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-58-c2alt/3e-pcy3-58-c2alt-opt 3e-pcy3-58-c2alt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1885.76425965; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-57-koh-ref/3e-pcy3-57-koh-ref-orcasp 3e-pcy3-57-koh-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1998.63762128; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-55-tw-ref/3e-pcy3-55-tw-ref-orcasp 3e-pcy3-55-tw-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.58652595; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-54-cw-ref/3e-pcy3-54-cw-ref-orcasp 3e-pcy3-54-cw-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.58836488; Eh |
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