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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3b-potol3/3b-potol3-11-c4/3b-potol3-11-c4-opt 3b-potol3-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1816.89538992; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-01-rxt/3o-davephos-01-rxt-opt 3o-davephos-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2246.46061803; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee08-ec3-bpinoh/3h-ptbu3-6omee08-ec3-bpinoh-orcasp 3h_ptbu3_6omee08_ec3_bpinoh | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2076.46690164; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-06-c2-h2o/3k-phjohnphos-06-c2-h2o-orcasp 3k-phjohnphos-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2179.60822030; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-06-c2-h2o/3h-ptbu3-06-c2-h2o-orcasp 3h-ptbu3-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1728.37502980; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-05-c2/3u-tbumephos-05-c2-orcasp 3u-tbumephos-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1995.25457853; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-39-t2-lig/3m-cyjohnphos-39-t2-lig-opt 3m-cyjohnphos-39-t2-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3385.29492987; Eh | |||
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-20-ts-t3-t4/3n-cymephos-20-ts-t3-t4-opt 3n-cymephos-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1976.21928882; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-07-ts-c2-c3/3c-pipr3-07-ts-c2-c3-opt 3c-pipr3-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1612.53177921; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-03-c1/3u-tbumephos-03-c1-opt 3u-tbumephos-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1997.39571974; Eh |
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