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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3t-tbujohnphos/3t-tbujohnphos-40-ts-t2-p1/3t-tbujohnphos-40-ts-t2-p1-opt 3t-tbujohnphos-40-ts-t2-p1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-3076.10669523; Eh
26-Jan-2025
/3m-cyjohnphos/3m-cyjohnphos-33-ts-rxt-ya/3m-cyjohnphos-33-ts-rxt-ya-opt 3m-cyjohnphos-33-ts-rxt-ya-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2112.72905554; Eh
26-Jan-2025
/9e-pcbu3/9e-pcbu3-02-ts-rxt-c1/9e-pcbu3-02-ts-rxt-c1-opt 9e-pcbu3-02-ts-rxt-c1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-1650.19591659; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cne07-ts-ec2-ec3/3t-tbujohnphos-6cne07-ts-ec2-ec3-orcasp 3t_tbujohnphos_6cne07_ts_ec2_ec3
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2358.19634311; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cne15-ts-et1-et2/3t-tbujohnphos-6cne15-ts-et1-et2-orcasp 3t_tbujohnphos_6cne15_ts_et1_et2
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2281.88976201; Eh
26-Jan-2025
/3g-ptbu2cy/3g-ptbu2cy-02-ts-rxt-c1/3g-ptbu2cy-02-ts-rxt-c1-orcasp 3g-ptbu2cy-02-ts-rxt-c1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1729.24967891; Eh
26-Jan-2025
/3w-tbuxphos/3w-tbuxphos-34-ya/3w-tbuxphos-34-ya-orcasp 3w-tbuxphos-34-ya-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2308.61960884; Eh
26-Jan-2025
/3e-pcy3/3e-pcy3-11-c4/3e-pcy3-11-c4-orcasp 3e-pcy3-11-c4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1707.97787463; Eh
26-Jan-2025
/9d-mejohnphos/9d-mejohnphos-20-ts-t3-t4/9d-mejohnphos-20-ts-t3-t4-opt 9d-mejohnphos-20-ts-t3-t4-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-1547.02672987; Eh
26-Jan-2025
/3t-tbujohnphos/3t-tbujohnphos-54-cw-ref/3t-tbujohnphos-54-cw-ref-opt 3t-tbujohnphos-54-cw-ref-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1473.59334983; Eh
Results 4951-4960 of 5927 (Search time: 0.007 seconds).
Discover
Author
5754
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
20
Andrew, Wang
Method
2837
RPBEPBE
99
DFT
40
DLPNO-CCSD(T1)
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF
.
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