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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-11-c4/3g-ptbu2cy-11-c4-orcasp 3g-ptbu2cy-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1553.59161466; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-13-t1/3e-pcy3-13-t1-orcasp 3e-pcy3-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1883.64804723; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-23-ts-c5-c6/3y-me4tbuxphos-23-ts-c5-c6-opt 3y-me4tbuxphos-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2544.46793630; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6omee05-ec2/3t-tbujohnphos-6omee05-ec2-opt 3t_tbujohnphos_6omee05_ec2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2306.71819486; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-25-ts-t5-t6/3w-tbuxphos-25-ts-t5-t6-opt 3w-tbuxphos-25-ts-t5-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2387.56894047; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-00-lpdoh2/9c-etjohnphos-00-lpdoh2-opt 9c-etjohnphos-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2480.80854978; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-00-lpdoh2/9f-pcpr3-00-lpdoh2-opt 9f-pcpr3-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1943.31421223; Eh | |||
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-02-ts-rxt-c1/3v-tbudavephos-02-ts-rxt-c1-orcasp 3v-tbudavephos-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2089.54622172; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-02-ts-rxt-c1/3u-tbumephos-02-ts-rxt-c1-orcasp 3u-tbumephos-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1995.19038002; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cn11-c4/3t-tbujohnphos-6cn11-c4-orcasp 3t_tbujohnphos_6cn11_c4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.35709777; Eh |
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