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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cne13-ts-etrxt-et1/3m-cyjohnphos-6cne13-ts-etrxt-et1-opt 3m_cyjohnphos_6cne13_ts_etrxt_et1
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2439.00132643; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cne07-ts-ec2-ec3/3m-cyjohnphos-6cne07-ts-ec2-ec3-opt 3m_cyjohnphos_6cne07_ts_ec2_ec3
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2515.36395096; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cne08-ec3-bpinoh/3m-cyjohnphos-6cne08-ec3-bpinoh-opt 3m_cyjohnphos_6cne08_ec3_bpinoh
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2515.37820537; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cne12-etrxt/3m-cyjohnphos-6cne12-etrxt-opt 3m_cyjohnphos_6cne12_etrxt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2439.01660907; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cne14-et1/3m-cyjohnphos-6cne14-et1-opt 3m_cyjohnphos_6cne14_et1
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2439.02013765; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cne13-ts-etrxt-et1/3m-cyjohnphos-6cne13-ts-etrxt-et1-orcasp 3m_cyjohnphos_6cne13_ts_etrxt_et1
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2436.27980334; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cne07-ts-ec2-ec3/3m-cyjohnphos-6cne07-ts-ec2-ec3-orcasp 3m_cyjohnphos_6cne07_ts_ec2_ec3
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2512.59649081; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cne08-ec3-bpinoh/3m-cyjohnphos-6cne08-ec3-bpinoh-orcasp 3m_cyjohnphos_6cne08_ec3_bpinoh
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2512.60400603; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cne12-etrxt/3m-cyjohnphos-6cne12-etrxt-orcasp 3m_cyjohnphos_6cne12_etrxt
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2436.30015491; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cne04-ts-ec1-ec2/3m-cyjohnphos-6cne04-ts-ec1-ec2-opt 3m_cyjohnphos_6cne04_ts_ec1_ec2
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2439.00344429; Eh
Results 5461-5470 of 5823 (Search time: 0.006 seconds).
Discover
Author
5670
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
1
Andrew, Wang
Method
2835
RPBEPBE
40
DFT
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF