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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3r-xphos/3r-xphos-23-ts-c5-c6/3r-xphos-23-ts-c5-c6-orcasp 3r-xphos-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2539.23438239; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-oh0dioxane/base-reactants-oh0dioxane-orcasp base-reactants-oh0dioxane-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -75.66347554; Eh | |||
 | 26-Jan-2025 | /3s-brettphos/3s-brettphos-11-c4/3s-brettphos-11-c4-orcasp 3s-brettphos-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2515.77324228; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-12-ts-rxt-t1/3g-ptbu2cy-12-ts-rxt-t1-opt 3g-ptbu2cy-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1731.14442977; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-18-t3-boh3/9d-mejohnphos-18-t3-boh3-opt 9d-mejohnphos-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1799.11607054; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-obpin/base-reactants-obpin-opt base-reactants-obpin-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -485.624267655; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-11-c4/3u-tbumephos-11-c4-opt 3u-tbumephos-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1821.66257402; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-09-c3/3d-pcpt3-09-c3-opt 3d-pcpt3-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1592.28777346; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne12-etrxt/3h-ptbu3-6cne12-etrxt-orcasp 3h_ptbu3_6cne12_etrxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1977.95317534; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-19-t3/9c-etjohnphos-19-t3-orcasp 9c-etjohnphos-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1623.70666544; Eh |
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