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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-31-xb/3y-me4tbuxphos-31-xb-opt 3y-me4tbuxphos-31-xb-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2216.17218149; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-05-c2/3c-pipr3-05-c2-opt 3c-pipr3-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1536.23063798; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-60-ts-t2-t3ob/3w-tbuxphos-60-ts-t2-t3ob-orcasp 3w-tbuxphos-60-ts-t2-t3ob-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2461.12463544; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-16-t2-h2o/9d-mejohnphos-16-t2-h2o-orcasp 9d-mejohnphos-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1797.28545188; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-28-xa/3y-me4tbuxphos-28-xa-orcasp 3y-me4tbuxphos-28-xa-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2213.38793249; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-05-int2/unlig-pdoh2-05-int2-orcasp unlig-pdoh2-05-int2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.46481340; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-24-t5/3g-ptbu2cy-24-t5-orcasp 3g-ptbu2cy-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1805.52123798; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-80-ts-t5ob-t6ob-6mps/3w-tbuxphos-80-ts-t5ob-t6ob-6mps-opt 3w-tbuxphos-80-ts-t5ob-t6ob-6mps-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2078.73711756; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-11-c4/9e-pcbu3-11-c4-opt 9e-pcbu3-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1474.48127056; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-h2o/base-reactants-h2o-opt base-reactants-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -76.2730145283; Eh |
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