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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne12-etrxt/3h-ptbu3-6cne12-etrxt-opt 3h_ptbu3_6cne12_etrxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1980.13673112; Eh | |||
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-15-t2/3v-tbudavephos-15-t2-opt 3v-tbudavephos-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2091.89491148; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-05-c2/3g-ptbu2cy-05-c2-opt 3g-ptbu2cy-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1731.19818460; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne08-ec3-bpinoh/3e-pcy3-6cne08-ec3-bpinoh-orcasp 3e_pcy3_6cne08_ec3_bpinoh | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2285.83495294; Eh | |||
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-43-t3-lig/9b-cptjohnphos-43-t3-lig-orcasp 9b-cptjohnphos-43-t3-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3049.30340703; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-00-lpdoh2/3z-adjohnphos-00-lpdoh2-orcasp 3z-adjohnphos-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3717.60837319; Eh | |||
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-02-ts-rxt-int1/unlig-pdoh2-02-ts-rxt-int1-opt unlig-pdoh2-02-ts-rxt-int1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.02148822; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome16-t2-h2o/3m-cyjohnphos-6ome16-t2-h2o-opt 3m_cyjohnphos_6ome16_t2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2303.38070230; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-14-ts-t1-t2/9d-mejohnphos-14-ts-t1-t2-opt 9d-mejohnphos-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1722.77591689; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-54-cw-ref/3h-ptbu3-54-cw-ref-opt 3h-ptbu3-54-cw-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1169.28210528; Eh |
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