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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3s-brettphos/3s-brettphos-19-t3/3s-brettphos-19-t3-orcasp 3s-brettphos-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2515.80233558; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee06-ec2-h2o/3h-ptbu3-6omee06-ec2-h2o-opt 3h_ptbu3_6omee06_ec2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2078.72114657; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn07-ts-c2-c3/3e-pcy3-6cn07-ts-c2-c3-opt 3e_pcy3_6cn07_ts_c2_c3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2054.14276677; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-58-c2alt/3m-cyjohnphos-58-c2alt-opt 3m-cyjohnphos-58-c2alt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2112.78542265; Eh | |||
 | 26-Jan-2025 | /3s-brettphos/3s-brettphos-03-c1/3s-brettphos-03-c1-opt 3s-brettphos-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2694.46187182; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-24-t5/3g-ptbu2cy-24-t5-opt 3g-ptbu2cy-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1807.45374576; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-15-t2/3r-xphos-15-t2-opt 3r-xphos-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2465.86765857; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-02-ts-rxt-c1/3a-pph3-02-ts-rxt-c1-orcasp 3a-pph3-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.94913938; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-22-c5/3b-potol3-22-c5-orcasp 3b-potol3-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2066.80337856; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-42-p1/3c-pipr3-42-p1-orcasp 3c-pipr3-42-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1978.11842020; Eh |
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