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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cn11-c4/3t-tbujohnphos-6cn11-c4-opt 3t_tbujohnphos_6cn11_c4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1874.50169703; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-01-rxt/9a-cbujohnphos-01-rxt-opt 9a-cbujohnphos-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1955.74003257; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-01-rxt/3f-pcy2tbu-01-rxt-opt 3f-pcy2tbu-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1808.44616900; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn21-t4/3h-ptbu3-6cn21-t4-orcasp 3h_ptbu3_6cn21_t4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1568.42208716; Eh | |||
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-18-t3-boh3/9b-cptjohnphos-18-t3-boh3-opt 9b-cptjohnphos-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2110.59133857; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6omee03-ec1/3m-cyjohnphos-6omee03-ec1-opt 3m_cyjohnphos_6omee03_ec1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2461.25559855; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne05-ec2/3m-cyjohnphos-6cne05-ec2-opt 3m_cyjohnphos_6cne05_ec2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2439.06478220; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-52-cs-ref/3t-tbujohnphos-52-cs-ref-opt 3t-tbujohnphos-52-cs-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1704.36290756; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-02-ts-rxt-c1/9h-pme3-02-ts-rxt-c1-opt 9h-pme3-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1300.77814768; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-02-ts-rxt-c1/3q-ruphos-02-ts-rxt-c1-opt 3q-ruphos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2498.31133297; Eh |
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